KEGG   COMPOUND: C02538
Entry
C02538                      Compound                               

Name
Estrone 3-sulfate
Formula
C18H22O5S
Exact mass
350.1188
Mol weight
350.4293
Structure
Reaction
Pathway
map00140  Steroid hormone biosynthesis
map04976  Bile secretion
Enzyme
2.8.2.4         2.8.2.15        3.1.6.1
Brite
Compounds with biological roles [BR:br08001]
 Hormones and transmitters
  Steroid hormones
   Estrogens
    C02538  Estrone 3-sulfate
Lipids [BR:br08002]
 ST  Sterol lipids
  ST02 Steroids
   ST0201 C18 steroids (estrogens) and derivatives
    C02538  Estrone 3-sulfate
  ST05 Steroid conjugates
   ST0502 Sulfates
    C02538  Estrone 3-sulfate
Other DBs
CAS: 481-97-0
PubChem: 5545
ChEBI: 17474
ChEMBL: CHEMBL494753
LIPIDMAPS: LMST02010043
3DMET: B04855
NIKKAJI: J5.782G
LinkDB
KCF data

ATOM        24
            1   C1y C    28.9255  -20.9851
            2   C1y C    27.7470  -20.3036
            3   C1y C    30.1102  -20.3612
            4   C1x C    28.9378  -22.3477
            5   C8y C    26.5747  -20.9911
            6   C1x C    27.7015  -18.8856
            7   C1z C    30.1163  -18.9224
            8   C1x C    32.4795  -20.3736
            9   C1x C    27.7592  -23.0166
            10  C8y C    26.5747  -22.3415
            11  C8x C    25.4084  -20.3220
            12  C1x C    28.9193  -18.2473
            13  C5x C    31.3011  -18.2413
            14  C1a C    30.0670  -17.5047
            15  C1x C    32.4856  -18.9347
            16  C8x C    25.4084  -23.0228
            17  C8x C    24.2482  -20.9911
            18  O5x O    31.2948  -16.8110
            19  C8y C    24.2482  -22.3415
            20  O2a O    23.0882  -23.0043
            21  S4a S    21.7500  -22.9982
            22  O1d O    21.7500  -21.6662
            23  O1d O    20.4181  -22.9982
            24  O1d O    21.7439  -24.3363
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1 #Up
            14    8  15 1
            15   10  16 1
            16   11  17 2
            17   13  18 2
            18   16  19 2
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   21  24 2
            24    7  12 1
            25    9  10 1
            26   13  15 1
            27   17  19 1

» Japanese version

KEGG   COMPOUND: C08357
Entry
C08357                      Compound                               

Name
Estradiol-17beta 3-sulfate
Formula
C18H24O5S
Exact mass
352.1344
Mol weight
352.4452
Structure
Reaction
Pathway
map00140  Steroid hormone biosynthesis
map04976  Bile secretion
Enzyme
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST02 Steroids
   ST0201 C18 steroids (estrogens) and derivatives
    C08357  Estradiol-17beta 3-sulfate
  ST05 Steroid conjugates
   ST0502 Sulfates
    C08357  Estradiol-17beta 3-sulfate
Other DBs
PubChem: 10554
ChEBI: 4866
ChEMBL: CHEMBL1628111
LIPIDMAPS: LMST05020005
3DMET: B02168
NIKKAJI: J464.382H
LinkDB
KCF data

ATOM        24
            1   C1y C    31.4576  -17.2962
            2   C1y C    30.2825  -16.6005
            3   C1y C    32.6387  -16.6179
            4   C1x C    31.4576  -18.6585
            5   C8y C    29.0956  -17.2845
            6   C1x C    30.2942  -15.2441
            7   C1z C    32.6445  -15.2615
            8   C1x C    34.9831  -16.5771
            9   C1x C    30.2708  -19.3308
            10  C8y C    29.0898  -18.6468
            11  C8x C    27.9147  -16.6005
            12  C1x C    31.4810  -14.5716
            13  C1y C    33.8313  -14.5950
            14  C1a C    32.6387  -13.8994
            15  C1x C    35.0007  -15.2907
            16  C8x C    27.9147  -19.3250
            17  C8x C    26.7395  -17.2845
            18  O1a O    33.8256  -13.2269
            19  C8y C    26.7336  -18.6468
            20  O2a O    25.5467  -19.3250
            21  S4a S    24.1435  -19.3191
            22  O1d O    24.1318  -17.9159
            23  O1d O    24.1318  -20.7163
            24  O1d O    22.7405  -19.3191
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1 #Up
            14    8  15 1
            15   10  16 1
            16   11  17 2
            17   13  18 1 #Up
            18   16  19 2
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   21  24 2
            24    7  12 1
            25    9  10 1
            26   13  15 1
            27   17  19 1

» Japanese version

KEGG   DRUG: Daunorubicin
Entry
D07776                      Drug                                   

Name
Daunorubicin (INN);
DM;
DaunoXome (TN)
Formula
C27H29NO10
Exact mass
527.1791
Mol weight
527.5199
Structure
Simcomp
Source
Streptomyces peucetius [TAX:1950], Streptomyces coeruleorubidus [TAX:116188]
Class
Antineoplastic
 DG01682  Anthracycline antineoplastic
Other
 DG01529  Topoisomerase inhibitor
  DG01527  Topoisomerase II inhibitor
Remark
Same as: C01907
ATC code: L01DB02
Chemical structure group: DG00697
Product (DG00697): D01264<JP/US>
Product (mixture): D11390<US>
Efficacy
Antibiotic, Antineoplastic, Topoisomerase II inhibitor
Target
TOP2 [HSA:7153 7155] [KO:K03164]
Interaction
Biosynthesis
map01057  Biosynthesis of type II polyketide products
Structure map
map07042  Antineoplastics - agents from natural products
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01D CYTOTOXIC ANTIBIOTICS AND RELATED SUBSTANCES
    L01DB Anthracyclines and related substances
     L01DB02 Daunorubicin
      D07776  Daunorubicin (INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP2
     D07776  Daunorubicin (INN)
Other DBs
CAS: 20830-81-3
PubChem: 96024474
ChEBI: 41977
ChEMBL: CHEMBL178 CHEMBL9659
DrugBank: DB00694
PDB-CCD: DM1[PDBj]
LigandBox: D07776
NIKKAJI: J3.149F
LinkDB
KCF data

ATOM        38
            1   C8y C    24.1500  -14.0000
            2   C8y C    24.1500  -15.4000
            3   C8y C    22.9600  -13.3000
            4   C1x C    25.3400  -13.3000
            5   C1y C    25.4100  -16.1000
            6   C8y C    22.9600  -16.1000
            7   C8y C    21.7700  -14.0000
            8   O1a O    22.9600  -11.9700
            9   C1z C    26.6700  -13.9300
            10  C1x C    26.6700  -15.4000
            11  O2a O    25.4800  -17.8500
            12  C8y C    21.7700  -15.4000
            13  O1a O    22.9600  -17.4300
            14  C5x C    20.5800  -13.3700
            15  C1y C    27.1600  -18.7600
            16  C5x C    20.5800  -16.1000
            17  C8y C    19.3900  -14.0700
            18  O5x O    20.5800  -11.9700
            19  C1x C    27.1600  -20.1600
            20  O2x O    28.3500  -18.1300
            21  C8y C    19.3900  -15.4000
            22  O5x O    20.5800  -17.4300
            23  C8x C    18.2000  -13.3700
            24  C1y C    28.3500  -20.7900
            25  C1y C    29.4700  -18.7600
            26  C8y C    18.2000  -16.1000
            27  C8x C    17.0100  -14.0700
            28  C1y C    29.4700  -20.1600
            29  N1a N    28.3500  -22.1900
            30  C1a C    30.7300  -18.1300
            31  C8x C    17.0100  -15.4000
            32  O2a O    18.2000  -17.4300
            33  O1a O    30.7300  -20.7900
            34  C1a C    17.0100  -18.1300
            35  C5a C    27.8600  -13.2300
            36  C1a C    29.1200  -13.8600
            37  O5a O    27.8600  -11.7600
            38  O1a O    27.9300  -14.6300
BOND        42
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14   15  11 1 #Down
            15   12  16 1
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   16  22 2
            22   17  23 2
            23   19  24 1
            24   20  25 1
            25   21  26 2
            26   23  27 1
            27   24  28 1
            28   24  29 1 #Up
            29   25  30 1 #Up
            30   26  31 1
            31   26  32 1
            32   28  33 1 #Up
            33   32  34 1
            34    7  12 2
            35    9  10 1
            36   17  21 1
            37   25  28 1
            38   27  31 2
            39    9  35 1 #Up
            40   35  36 1
            41   35  37 2
            42    9  38 1 #Down

» Japanese version   » Back

KEGG   DRUG: Daunorubicin hydrochloride
Entry
D01264                      Drug                                   

Name
Daunorubicin hydrochloride (JP17/USP);
Cerubidine (TN)
Product
  Generic
Formula
C27H29NO10. HCl
Exact mass
563.1558
Mol weight
563.9808
Structure
Simcomp
Class
Antineoplastic
 DG01682  Anthracycline antineoplastic
Other
 DG01529  Topoisomerase inhibitor
  DG01527  Topoisomerase II inhibitor
Remark
Therapeutic category: 4235
ATC code: L01DB02
Chemical structure group: DG00697
Product (DG00697): D01264<JP/US>
Efficacy
Antineoplastic, Topoisomerase II inhibitor
  Disease
Acute nonlymphocytic leukemia, myelogenous [DS:H00003]
Acute lymphocytic leukemia [DS:H00001 H00002]
Target
TOP2 [HSA:7153 7155] [KO:K03164]
Interaction
Structure map
map07042  Antineoplastics - agents from natural products
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01D CYTOTOXIC ANTIBIOTICS AND RELATED SUBSTANCES
    L01DB Anthracyclines and related substances
     L01DB02 Daunorubicin
      D01264  Daunorubicin hydrochloride (JP17/USP) <JP/US>
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   423  Antibiotics
    4235  Anthracycline antibiotics
     D01264  Daunorubicin hydrochloride (JP17/USP)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP2
     D01264  Daunorubicin hydrochloride (JP17/USP) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D01264  Daunorubicin hydrochloride
Other DBs
CAS: 23541-50-6
PubChem: 7848327
ChEBI: 31456
ChEMBL: CHEMBL1563 CHEMBL158918
DrugBank: DB00694
LigandBox: D01264
NIKKAJI: J231.607B
LinkDB
KCF data

ATOM        39
            1   C8x C     2.1027   -6.0215
            2   C8x C     2.1027   -7.4219
            3   C8y C     3.2931   -8.1221
            4   C8y C     4.5535   -7.4219
            5   C8y C     4.5535   -6.0215
            6   C8x C     3.2931   -5.3213
            7   C5x C     5.7438   -8.1221
            8   C8y C     6.9342   -7.4219
            9   C8y C     6.9342   -6.0215
            10  C5x C     5.7438   -5.3213
            11  C8y C     8.1945   -8.1221
            12  C8y C     9.3850   -7.4219
            13  C8y C     9.3850   -6.0215
            14  C8y C     8.1945   -5.3213
            15  C1y C    10.5753   -8.1221
            16  C1x C    11.8357   -7.4219
            17  C1z C    11.8357   -6.0215
            18  C1x C    10.5753   -5.3213
            19  O2a O     3.2931   -9.5225
            20  C1a C     2.1027  -10.2227
            21  O5x O     5.7438   -9.5225
            22  O5x O     5.7438   -3.9209
            23  O1a O     8.1945   -3.9209
            24  O1a O     8.1945   -9.5225
            25  O2a O    10.5753   -9.5225
            26  C1y C    11.7657  -10.2227
            27  C5a C    13.0261   -5.3213
            28  C1a C    14.2164   -6.0215
            29  O5a O    13.0261   -3.9209
            30  O1a O    13.0261   -6.9317
            31  C1x C    11.7657  -11.6232
            32  C1y C    13.0261  -12.3234
            33  C1y C    14.2164  -11.6232
            34  C1y C    14.2164  -10.2227
            35  O2x O    13.0261   -9.5225
            36  N1a N    13.0433  -13.7237
            37  C1a C    15.4321   -9.5274
            38  O1a O    15.4255  -12.3147
            39  X   Cl    6.4402  -11.8302
BOND        42
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   12  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22    3  19 1
            23   19  20 1
            24    7  21 2
            25   10  22 2
            26   14  23 1
            27   11  24 1
            28   26  25 1 #Down
            29   15  25 1 #Down
            30   17  27 1 #Up
            31   27  28 1
            32   27  29 2
            33   17  30 1 #Down
            34   26  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   26  35 1
            40   32  36 1 #Up
            41   34  37 1 #Up
            42   33  38 1 #Up

» Japanese version   » Back

KEGG   DRUG: Doxorubicin
Entry
D03899                      Drug                                   

Name
Doxorubicin (USAN/INN);
ADR;
Adriblastina (TN)
Formula
C27H29NO11
Exact mass
543.1741
Mol weight
543.5193
Structure
Simcomp
Source
Streptomyces peucetius [TAX:1950]
Class
Antineoplastic
 DG01682  Anthracycline antineoplastic
Other
 DG01529  Topoisomerase inhibitor
  DG01527  Topoisomerase II inhibitor
Remark
Same as: C01661
ATC code: L01DB01
Chemical structure group: DG00696
Product (DG00696): D01275<JP/US>
Efficacy
Antineoplastic, Topoisomerase II inhibitor
Target
TOP2 [HSA:7153 7155] [KO:K03164]
Interaction
Biosynthesis
map01057  Biosynthesis of type II polyketide products
Structure map
map07042  Antineoplastics - agents from natural products
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01D CYTOTOXIC ANTIBIOTICS AND RELATED SUBSTANCES
    L01DB Anthracyclines and related substances
     L01DB01 Doxorubicin
      D03899  Doxorubicin (USAN/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP2
     D03899  Doxorubicin (USAN/INN)
Other DBs
CAS: 23214-92-8
PubChem: 17397983
ChEBI: 28748
ChEMBL: CHEMBL4278692 CHEMBL53463 CHEMBL6608
DrugBank: DB00997
PDB-CCD: DM2[PDBj]
LigandBox: D03899
NIKKAJI: J3.792C
LinkDB
KCF data

ATOM        39
            1   C8x C    23.4525  -12.6014
            2   C8x C    23.4525  -14.0018
            3   C8y C    24.6429  -14.7020
            4   C8y C    25.9033  -14.0018
            5   C8y C    25.9033  -12.6014
            6   C8x C    24.6429  -11.9012
            7   C5x C    27.0936  -14.7020
            8   C8y C    28.2840  -14.0018
            9   C8y C    28.2840  -12.6014
            10  C5x C    27.0936  -11.9012
            11  C8y C    29.5443  -14.7020
            12  C8y C    30.7347  -14.0018
            13  C8y C    30.7347  -12.6014
            14  C8y C    29.5443  -11.9012
            15  C1y C    31.9250  -14.7020
            16  C1x C    33.1854  -14.0018
            17  C1z C    33.1854  -12.6014
            18  C1x C    31.9250  -11.9012
            19  O2a O    24.6429  -16.1024
            20  C1a C    23.4525  -16.8026
            21  O5x O    27.0936  -16.1024
            22  O5x O    27.0936  -10.5008
            23  O1a O    29.5443  -10.5008
            24  O1a O    29.5443  -16.1024
            25  O2a O    31.9250  -16.1024
            26  C1y C    33.1154  -16.8026
            27  C5a C    34.3758  -11.9012
            28  C1b C    35.5661  -12.6014
            29  O1a O    36.7565  -11.9012
            30  O5a O    34.3758  -10.5008
            31  O1a O    34.3758  -13.3016
            32  C1x C    33.1154  -18.2030
            33  C1y C    34.3758  -18.9032
            34  C1y C    35.5661  -18.2030
            35  C1y C    35.5661  -16.8026
            36  O2x O    34.3758  -16.1024
            37  N1a N    34.3930  -20.3035
            38  C1a C    36.7818  -16.1073
            39  O1a O    36.7818  -18.8983
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   12  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22    3  19 1
            23   19  20 1
            24    7  21 2
            25   10  22 2
            26   14  23 1
            27   11  24 1
            28   26  25 1 #Down
            29   15  25 1 #Down
            30   17  27 1 #Up
            31   27  28 1
            32   28  29 1
            33   27  30 2
            34   17  31 1 #Down
            35   26  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   26  36 1
            41   33  37 1 #Up
            42   35  38 1 #Up
            43   34  39 1 #Up

» Japanese version   » Back

KEGG   DRUG: Doxorubicin hydrochloride
Entry
D01275                      Drug                                   

Name
Doxorubicin hydrochloride (JP17/USP);
Adriacin (TN);
Adriamycin (TN);
Doxil (TN);
Rubex (TN)
Product
  Generic
DOXORUBICIN HYDROCHLORIDE (Amneal Pharmaceuticals LLC), DOXORUBICIN HYDROCHLORIDE (Actavis Pharma), DOXORUBICIN HYDROCHLORIDE (Athenex Pharmaceutical Division), DOXORUBICIN HYDROCHLORIDE (BluePoint Laboratories), DOXORUBICIN HYDROCHLORIDE (Cadila Healthcare Limited), DOXORUBICIN HYDROCHLORIDE (Dr. Reddy's Laboratories), DOXORUBICIN HYDROCHLORIDE (Dr. Reddy's Laboratories), DOXORUBICIN HYDROCHLORIDE (Fresenius Kabi USA), DOXORUBICIN HYDROCHLORIDE (Gland Pharma Limited), ADRIAMYCIN (Hikma Pharmaceuticals USA), ADRIAMYCIN (Hikma Pharmaceuticals USA), ADRIAMYCIN (Hikma Pharmaceuticals USA), DOXORUBICIN HYDROCHLORIDE (Mylan Institutional LLC), DOXORUBICIN HYDROCHLORIDE (NorthStar RxLLC), DOXORUBICIN HYDROCHLORIDE (NorthStar RxLLC), DOXORUBICIN HYDROCHLORIDE (Sun Pharmaceutical Industries), DOXORUBICIN HYDROCHLORIDE (Sun Pharmaceutical Industries), DOXORUBICIN HYDROCHLORIDE (Zydus Pharmaceuticals (USA))
Formula
C27H29NO11. HCl
Exact mass
579.1507
Mol weight
579.9802
Structure
Simcomp
Source
Streptomyces peucetius [TAX:1950]
Class
Antineoplastic
 DG01682  Anthracycline antineoplastic
Other
 DG01529  Topoisomerase inhibitor
  DG01527  Topoisomerase II inhibitor
Remark
Therapeutic category: 4235
ATC code: L01DB01
Chemical structure group: DG00696
Product (DG00696): D01275<JP/US>
Efficacy
Antineoplastic, Topoisomerase II inhibitor
  Disease
Ovarian cancer [DS:H00027]
AIDS-related Kaposi's sarcoma [DS:H00041]
Multiple myeloma [DS:H00010]
Acute lymphoblastic leukemia [DS:H00001 H00002]
Acute myeloblastic leukemia [DS:H00003]
Hodgkin lymphoma [DS:H00007]
Non-Hodgkin lymphoma [DS:H02418]
Breast cancer [DS:H00031]
Wilms' tumor [DS:H02301]
Neuroblastoma [DS:H00043]
Soft tissue sarcoma [DS:H02427]
Ovarian carcinoma [DS:H00027]
Transitional cell bladder carcinoma [DS:H00022]
Thyroid carcinoma [DS:H00032]
Gastric carcinoma [DS:H00018]
Target
TOP2 [HSA:7153 7155] [KO:K03164]
Interaction
Structure map
map07042  Antineoplastics - agents from natural products
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01D CYTOTOXIC ANTIBIOTICS AND RELATED SUBSTANCES
    L01DB Anthracyclines and related substances
     L01DB01 Doxorubicin
      D01275  Doxorubicin hydrochloride (JP17/USP) <JP/US>
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   423  Antibiotics
    4235  Anthracycline antibiotics
     D01275  Doxorubicin hydrochloride (JP17/USP)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP2
     D01275  Doxorubicin hydrochloride (JP17/USP) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D01275  Doxorubicin hydrochloride
  D01275  Doxorubicin hydrochloride for injection
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D01275
Other DBs
CAS: 25316-40-9
PubChem: 7848338
ChEBI: 31522
ChEMBL: CHEMBL359744 CHEMBL543353
LigandBox: D01275
NIKKAJI: J262.563F
LinkDB
KCF data

ATOM        40
            1   C8x C    23.4525  -12.6014
            2   C8x C    23.4525  -14.0018
            3   C8y C    24.6429  -14.7020
            4   C8y C    25.9033  -14.0018
            5   C8y C    25.9033  -12.6014
            6   C8x C    24.6429  -11.9012
            7   C5x C    27.0936  -14.7020
            8   C8y C    28.2840  -14.0018
            9   C8y C    28.2840  -12.6014
            10  C5x C    27.0936  -11.9012
            11  C8y C    29.5443  -14.7020
            12  C8y C    30.7347  -14.0018
            13  C8y C    30.7347  -12.6014
            14  C8y C    29.5443  -11.9012
            15  C1y C    31.9250  -14.7020
            16  C1x C    33.1854  -14.0018
            17  C1z C    33.1854  -12.6014
            18  C1x C    31.9250  -11.9012
            19  O2a O    24.6429  -16.1024
            20  C1a C    23.4525  -16.8026
            21  O5x O    27.0936  -16.1024
            22  O5x O    27.0936  -10.5008
            23  O1a O    29.5443  -10.5008
            24  O1a O    29.5443  -16.1024
            25  O2a O    31.9250  -16.1024
            26  C1y C    33.1154  -16.8026
            27  C5a C    34.3758  -11.9012
            28  C1b C    35.5661  -12.6014
            29  O1a O    36.7565  -11.9012
            30  O5a O    34.3758  -10.5008
            31  O1a O    34.3758  -13.3016
            32  C1x C    33.1154  -18.2030
            33  C1y C    34.3758  -18.9032
            34  C1y C    35.5661  -18.2030
            35  C1y C    35.5661  -16.8026
            36  O2x O    34.3758  -16.1024
            37  N1a N    34.3930  -20.3035
            38  C1a C    36.7818  -16.1073
            39  O1a O    36.7818  -18.8983
            40  X   Cl   28.4940  -18.6932
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   12  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22    3  19 1
            23   19  20 1
            24    7  21 2
            25   10  22 2
            26   14  23 1
            27   11  24 1
            28   26  25 1 #Down
            29   15  25 1 #Down
            30   17  27 1 #Up
            31   27  28 1
            32   28  29 1
            33   27  30 2
            34   17  31 1 #Down
            35   26  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   26  36 1
            41   33  37 1 #Up
            42   35  38 1 #Up
            43   34  39 1 #Up

» Japanese version   » Back

KEGG   DRUG: Epirubicin
Entry
D07901                      Drug                                   

Name
Epirubicin (INN);
Farmorubicin (TN)
Formula
C27H29NO11
Exact mass
543.1741
Mol weight
543.5193
Structure
Simcomp
Source
Streptomyces peucetius [TAX:1950]
Class
Antineoplastic
 DG01682  Anthracycline antineoplastic
Other
 DG01529  Topoisomerase inhibitor
  DG01527  Topoisomerase II inhibitor
Remark
Same as: C11230
ATC code: L01DB03
Chemical structure group: DG00698
Product (DG00698): D02214<JP/US>
Efficacy
Antibiotic, Antineoplastic, Topoisomerase II inhibitor
Target
TOP2 [HSA:7153 7155] [KO:K03164]
Interaction
Structure map
map07042  Antineoplastics - agents from natural products
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01D CYTOTOXIC ANTIBIOTICS AND RELATED SUBSTANCES
    L01DB Anthracyclines and related substances
     L01DB03 Epirubicin
      D07901  Epirubicin (INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP2
     D07901  Epirubicin (INN)
Other DBs
CAS: 56420-45-2
PubChem: 96024597
ChEBI: 47898
ChEMBL: CHEMBL417 CHEMBL6608
DrugBank: DB00445
PDB-CCD: DM6[PDBj]
LigandBox: D07901
NIKKAJI: J81.933F
LinkDB
KCF data

ATOM        39
            1   C8x C    17.5000  -15.1200
            2   C8x C    17.5000  -16.5200
            3   C8y C    18.6900  -17.2200
            4   C8y C    19.9500  -16.5200
            5   C8y C    19.9500  -15.1200
            6   C8x C    18.6900  -14.4200
            7   C5x C    21.1400  -17.2200
            8   C8y C    22.3300  -16.5200
            9   C8y C    22.3300  -15.1200
            10  C5x C    21.1400  -14.4200
            11  C8y C    23.5900  -17.2200
            12  C8y C    24.7800  -16.5200
            13  C8y C    24.7800  -15.1200
            14  C8y C    23.5900  -14.4200
            15  C1y C    25.9700  -17.2200
            16  C1x C    27.2300  -16.5200
            17  C1z C    27.2300  -15.1200
            18  C1x C    25.9700  -14.4200
            19  O2a O    18.6900  -18.6200
            20  C1a C    17.5000  -19.3200
            21  O5x O    21.1400  -18.6200
            22  O5x O    21.1400  -13.0200
            23  O1a O    23.5900  -13.0200
            24  O1a O    23.5900  -18.6200
            25  O2a O    25.9700  -18.6200
            26  C1y C    27.1600  -19.3200
            27  C5a C    28.4200  -14.4200
            28  C1b C    29.6100  -15.1200
            29  O1a O    30.8000  -14.4200
            30  O5a O    28.4200  -13.0200
            31  O1a O    28.4200  -15.8200
            32  C1x C    27.1600  -20.7200
            33  C1y C    28.4200  -21.4200
            34  C1y C    29.6100  -20.7200
            35  C1y C    29.6100  -19.3200
            36  O2x O    28.4200  -18.6200
            37  N1a N    28.4200  -22.8200
            38  C1a C    30.8000  -18.6200
            39  O1a O    30.8000  -21.4200
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   12  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22    3  19 1
            23   19  20 1
            24    7  21 2
            25   10  22 2
            26   14  23 1
            27   11  24 1
            28   26  25 1 #Down
            29   15  25 1 #Down
            30   17  27 1 #Up
            31   27  28 1
            32   28  29 1
            33   27  30 2
            34   17  31 1 #Down
            35   26  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   26  36 1
            41   33  37 1 #Up
            42   35  38 1 #Up
            43   34  39 1 #Down

» Japanese version   » Back

KEGG   DRUG: Epirubicin hydrochloride
Entry
D02214                      Drug                                   

Name
Epirubicin hydrochloride (JP17/USP);
EPI;
Ellence (TN)
Product
  Generic
Formula
C27H29NO11. HCl
Exact mass
579.1507
Mol weight
579.9802
Structure
Simcomp
Class
Antineoplastic
 DG01682  Anthracycline antineoplastic
Other
 DG01529  Topoisomerase inhibitor
  DG01527  Topoisomerase II inhibitor
Remark
Therapeutic category: 4235
ATC code: L01DB03
Chemical structure group: DG00698
Product (DG00698): D02214<JP/US>
Efficacy
Antineoplastic, Topoisomerase II inhibitor
  Disease
Breast cancer [DS:H00031]
Target
TOP2 [HSA:7153 7155] [KO:K03164]
Interaction
Structure map
map07042  Antineoplastics - agents from natural products
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01D CYTOTOXIC ANTIBIOTICS AND RELATED SUBSTANCES
    L01DB Anthracyclines and related substances
     L01DB03 Epirubicin
      D02214  Epirubicin hydrochloride (JP17/USP) <JP/US>
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   423  Antibiotics
    4235  Anthracycline antibiotics
     D02214  Epirubicin hydrochloride (JP17/USP)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP2
     D02214  Epirubicin hydrochloride (JP17/USP) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D02214  Epirubicin hydrochloride
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D02214
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D02214
Other DBs
CAS: 56390-09-1
PubChem: 7849274
ChEMBL: CHEMBL1200981 CHEMBL543353
DrugBank: DB00445
LigandBox: D02214
NIKKAJI: J300.120B
LinkDB
KCF data

ATOM        40
            1   C8x C     8.6100   -4.6900
            2   C8x C     8.6100   -6.0900
            3   C8y C     9.8000   -6.7900
            4   C8y C    11.0600   -6.0900
            5   C8y C    11.0600   -4.6900
            6   C8x C     9.8000   -3.9900
            7   C5x C    12.2500   -6.7900
            8   C8y C    13.4400   -6.0900
            9   C8y C    13.4400   -4.6900
            10  C5x C    12.2500   -3.9900
            11  C8y C    14.7000   -6.7900
            12  C8y C    15.8900   -6.0900
            13  C8y C    15.8900   -4.6900
            14  C8y C    14.7000   -3.9900
            15  C1y C    17.0800   -6.7900
            16  C1x C    18.3400   -6.0900
            17  C1z C    18.3400   -4.6900
            18  C1x C    17.0800   -3.9900
            19  O2a O     9.8000   -8.1900
            20  C1a C     8.6100   -8.8900
            21  O5x O    12.2500   -8.1900
            22  O5x O    12.2500   -2.5900
            23  O1a O    14.7000   -2.5900
            24  O1a O    14.7000   -8.1900
            25  O2a O    17.0800   -8.1900
            26  C1y C    18.2700   -8.8900
            27  C5a C    19.5300   -3.9900
            28  C1b C    20.7200   -4.6900
            29  O1a O    21.9100   -3.9900
            30  O5a O    19.5300   -2.5900
            31  O1a O    19.5300   -5.3900
            32  C1x C    18.2700  -10.2900
            33  C1y C    19.5300  -10.9900
            34  C1y C    20.7200  -10.2900
            35  C1y C    20.7200   -8.8900
            36  O2x O    19.5300   -8.1900
            37  N1a N    19.5472  -12.3899
            38  C1a C    21.9353   -8.1949
            39  O1a O    21.9353  -10.9851
            40  X   Cl   13.6500  -10.7800
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   12  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22    3  19 1
            23   19  20 1
            24    7  21 2
            25   10  22 2
            26   14  23 1
            27   11  24 1
            28   26  25 1 #Down
            29   15  25 1 #Down
            30   17  27 1 #Up
            31   27  28 1
            32   28  29 1
            33   27  30 2
            34   17  31 1 #Down
            35   26  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   26  36 1
            41   33  37 1 #Up
            42   35  38 1 #Up
            43   34  39 1 #Down

» Japanese version   » Back

KEGG   DRUG: Mitoxantrone
Entry
D08224                      Drug                                   

Name
Mitoxantrone (INN);
Misostol (TN)
Formula
C22H28N4O6
Exact mass
444.2009
Mol weight
444.4809
Structure
Simcomp
Class
Antineoplastic
 DG01727  Anthraquinone antineoplastic
Other
 DG01529  Topoisomerase inhibitor
  DG01527  Topoisomerase II inhibitor
Transporter substrate
 DG02861  ABCC2 (MRP2) substrate
 DG01913  ABCG2 (BCRP) substrate
Remark
Same as: C11195
ATC code: L01DB07
Chemical structure group: DG00701
Product (DG00701): D02166<JP/US>
Efficacy
Antineoplastic, Topoisomerase II inhibitor
Comment
anthraquinone derivative - anthrapyrazole
Target
TOP2 [HSA:7153 7155] [KO:K03164]
Metabolism
Transporter: ABCG2 [HSA:9429], ABCC2 [HSA:1244]
Interaction
Structure map
map07042  Antineoplastics - agents from natural products
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01D CYTOTOXIC ANTIBIOTICS AND RELATED SUBSTANCES
    L01DB Anthracyclines and related substances
     L01DB07 Mitoxantrone
      D08224  Mitoxantrone (INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP2
     D08224  Mitoxantrone (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D08224
Other DBs
CAS: 65271-80-9
PubChem: 96024912
ChEBI: 50729
ChEMBL: CHEMBL58
DrugBank: DB01204
PDB-CCD: MIX[PDBj]
LigandBox: D08224
NIKKAJI: J19.969I
LinkDB
KCF data

ATOM        32
            1   C8x C    19.0400  -21.4200
            2   C8x C    19.0400  -22.8200
            3   C8y C    20.2524  -23.5200
            4   C8y C    21.4649  -22.8200
            5   C8y C    21.4649  -21.4200
            6   C8y C    20.2524  -20.7200
            7   C5x C    22.6773  -23.5200
            8   C8y C    23.8897  -22.8200
            9   C8y C    23.8897  -21.4200
            10  C5x C    22.6773  -20.7200
            11  C8y C    25.1022  -23.5200
            12  C8x C    26.3146  -22.8200
            13  C8x C    26.3146  -21.4200
            14  C8y C    25.1022  -20.7200
            15  N1b N    25.1022  -24.9197
            16  N1b N    25.1022  -19.3203
            17  O5x O    22.6773  -19.3200
            18  O5x O    22.6773  -24.9200
            19  O1a O    20.2524  -24.9198
            20  O1a O    20.2524  -19.3202
            21  C1b C    26.3354  -18.6080
            22  C1b C    27.5415  -19.3041
            23  N1b N    28.7233  -18.6216
            24  C1b C    29.9176  -19.3110
            25  C1b C    31.1054  -18.6251
            26  O1a O    32.2966  -19.3128
            27  C1b C    26.3354  -25.6320
            28  C1b C    27.5415  -24.9359
            29  N1b N    28.7233  -25.6184
            30  C1b C    29.9176  -24.9290
            31  C1b C    31.1054  -25.6149
            32  O1a O    32.2966  -24.9272
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   11  15 1
            18   14  16 1
            19   10  17 2
            20    7  18 2
            21    3  19 1
            22    6  20 1
            23   16  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   15  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1

» Japanese version   » Back

KEGG   DRUG: Mitoxantrone hydrochloride
Entry
D02166                      Drug                                   

Name
Mitoxantrone hydrochloride (JAN/USP);
Novantron (TN)
Product
  Generic
Formula
C22H28N4O6. 2HCl
Exact mass
516.1542
Mol weight
517.4028
Structure
Simcomp
Class
Antineoplastic
 DG01727  Anthraquinone antineoplastic
Other
 DG01529  Topoisomerase inhibitor
  DG01527  Topoisomerase II inhibitor
Transporter substrate
 DG02861  ABCC2 (MRP2) substrate
 DG01913  ABCG2 (BCRP) substrate
Remark
Therapeutic category: 4291
ATC code: L01DB07
Chemical structure group: DG00701
Product (DG00701): D02166<JP/US>
Efficacy
Antineoplastic, Topoisomerase II inhibitor
  Disease
Multiple sclerosis [DS:H01490]
Prostate cancer [DS:H00024]
Acute leukemia [DS:H00003 H00001 H00002]
Target
TOP2 [HSA:7153 7155] [KO:K03164]
Metabolism
Transporter: ABCG2 [HSA:9429], ABCC2 [HSA:1244]
Interaction
Structure map
map07042  Antineoplastics - agents from natural products
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01D CYTOTOXIC ANTIBIOTICS AND RELATED SUBSTANCES
    L01DB Anthracyclines and related substances
     L01DB07 Mitoxantrone
      D02166  Mitoxantrone hydrochloride (JAN/USP) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Antineoplastics, Other
   Mitoxantrone
    D02166  Mitoxantrone hydrochloride (JAN/USP)
 Central Nervous System Agents
  Multiple Sclerosis Agents
   Mitoxantrone
    D02166  Mitoxantrone hydrochloride (JAN/USP)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   429  Miscellaneous
    4291  Other Antitumors
     D02166  Mitoxantrone hydrochloride (JAN/USP)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP2
     D02166  Mitoxantrone hydrochloride (JAN/USP) <JP/US>
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D02166
Other DBs
CAS: 70476-82-3
PubChem: 7849227
ChEBI: 50727
ChEMBL: CHEMBL1417019
DrugBank: DB01204
LigandBox: D02166
NIKKAJI: J245.513G
LinkDB
KCF data

ATOM        34
            1   C8x C    14.8029  -16.3363
            2   C8x C    14.8029  -17.7373
            3   C8y C    16.0202  -18.4414
            4   C8y C    16.0202  -15.6392
            5   C8y C    17.2304  -16.3363
            6   C8y C    17.2245  -17.7373
            7   C5x C    18.4357  -18.4465
            8   C5x C    18.4475  -15.6443
            9   C8y C    19.6519  -16.3466
            10  C8y C    19.6393  -17.7439
            11  C8y C    20.8442  -18.4571
            12  C8x C    22.0618  -17.7657
            13  C8x C    22.0743  -16.3684
            14  C8y C    20.8693  -15.6622
            15  O1a O    16.0068  -14.2381
            16  O5x O    18.5059  -14.2381
            17  N1b N    20.8580  -14.2592
            18  O1a O    16.0068  -19.8426
            19  O5x O    18.4219  -19.8426
            20  N1b N    20.8369  -19.8566
            21  C1b C    22.0691  -13.5480
            22  C1b C    23.2800  -14.2521
            23  N1b N    24.4910  -13.5409
            24  C1b C    25.7021  -14.2450
            25  C1b C    26.9130  -13.5339
            26  O1a O    28.1241  -14.2381
            27  C1b C    22.0480  -20.5536
            28  C1b C    23.2589  -19.8495
            29  N1b N    24.4699  -20.5465
            30  C1b C    25.6810  -19.8426
            31  C1b C    26.8919  -20.5396
            32  O1a O    28.1030  -19.8355
            33  X   Cl   31.9160  -17.2232
            34  X   Cl   31.9160  -17.2232
BOND        34
            1     4  15 1
            2     6   7 1
            3     8  16 2
            4     7  10 1
            5    14  17 1
            6     9   8 1
            7     3  18 1
            8     8   5 1
            9     7  19 2
            10    5   4 2
            11   11  20 1
            12    4   1 1
            13   17  21 1
            14   21  22 1
            15    1   2 2
            16   22  23 1
            17    2   3 1
            18   23  24 1
            19    3   6 2
            20   24  25 1
            21    9  10 2
            22   25  26 1
            23   10  11 1
            24   20  27 1
            25   11  12 2
            26   27  28 1
            27   12  13 1
            28   28  29 1
            29   13  14 2
            30   29  30 1
            31   14   9 1
            32   30  31 1
            33    5   6 1
            34   31  32 1
BRACKET     1    30.5900  -18.1300   30.5900  -16.3100
            1    32.8300  -16.3100   32.8300  -18.1300
            1  2
 ORIGINAL  1   33
 REPEAT    1   34

» Japanese version   » Back

KEGG   DRUG: Bisantrene hydrochloride
Entry
D03130                      Drug                                   

Name
Bisantrene hydrochloride (USAN)
Formula
C22H22N8. 2HCl
Exact mass
470.1501
Mol weight
471.3856
Structure
Efficacy
Antineoplastic
Other map
map04976  Bile secretion
Other DBs
CAS: 71439-68-4
PubChem: 17397284
LigandBox: D03130
NIKKAJI: J410.885J
LinkDB
KCF data

ATOM        32
            1   C8x C    20.0287  -17.4692
            2   C8x C    20.0287  -18.8736
            3   C8x C    21.2449  -19.5759
            4   C8y C    22.4613  -18.8736
            5   C8y C    22.4613  -17.4692
            6   C8x C    21.2449  -16.7670
            7   C8y C    23.6776  -19.5759
            8   C8y C    24.8938  -18.8736
            9   C8y C    24.8938  -17.4692
            10  C8y C    23.6776  -16.7670
            11  C8x C    26.1102  -19.5759
            12  C8x C    27.3264  -18.8736
            13  C8x C    27.3264  -17.4692
            14  C8x C    26.1102  -16.7670
            15  C2b C    23.6776  -15.3625
            16  N2b N    24.8959  -14.6591
            17  C2b C    23.6776  -20.9803
            18  N2b N    24.8959  -21.6838
            19  N1b N    26.1133  -15.3621
            20  C2y C    27.3371  -14.6561
            21  N1b N    26.1191  -20.9773
            22  C2y C    27.3345  -21.6787
            23  N1x N    27.3371  -13.2561
            24  N1x N    27.3345  -23.0787
            25  N2x N    28.6686  -15.0887
            26  C1x C    29.4915  -13.9561
            27  C1x C    28.6686  -12.8235
            28  C1x C    28.6660  -23.5113
            29  C1x C    29.4889  -22.3787
            30  N2x N    28.6660  -21.2461
            31  X   Cl   33.2437  -18.4183
            32  X   Cl   33.2437  -18.4183
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   10  15 1
            18   15  16 2
            19    7  17 1
            20   17  18 2
            21   16  19 1
            22   19  20 1
            23   18  21 1
            24   21  22 1
            25   20  23 1
            26   22  24 1
            27   20  25 2
            28   25  26 1
            29   26  27 1
            30   23  27 1
            31   24  28 1
            32   28  29 1
            33   29  30 1
            34   22  30 2
BRACKET     1    31.4300  -19.3200   31.4300  -17.5700
            1    34.0900  -17.5700   34.0900  -19.3200
            1  2
 ORIGINAL  1   31
 REPEAT    1   32

» Japanese version   » Back

KEGG   DRUG: Topotecan
Entry
D08618                      Drug                                   

Name
Topotecan (BAN);
Hycamtin (TN)
Formula
C23H23N3O5
Exact mass
421.1638
Mol weight
421.4458
Structure
Simcomp
Class
Other
 DG01529  Topoisomerase inhibitor
  DG01526  Topoisomerase I inhibitor
Transporter substrate
 DG01665  ABCB1 (P-GP) substrate
 DG02920  ABCC4 substrate
 DG01913  ABCG2 (BCRP) substrate
Remark
Same as: C11158
ATC code: L01XX17
Chemical structure group: DG00725
Product (DG00725): D02168<JP/US>
Efficacy
Antineoplastic, Topoisomerase I inhibitor
Comment
Camptothecin derivative
Target
TOP1 [HSA:7150] [KO:K03163]
Metabolism
Transporter: ABCB1 [HSA:5243], ABCG2 [HSA:9429], ABCC4 [HSA:10257]
Interaction
Structure map
map07042  Antineoplastics - agents from natural products
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XX Other antineoplastic agents
     L01XX17 Topotecan
      D08618  Topotecan (BAN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP1
     D08618  Topotecan (BAN)
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D08618
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D08618
Other DBs
CAS: 123948-87-8
PubChem: 96025302
ChEBI: 63632
ChEMBL: CHEMBL84
DrugBank: DB01030
PDB-CCD: TTC[PDBj]
LigandBox: D08618
NIKKAJI: J362.027A
LinkDB
KCF data

ATOM        31
            1   C8y C    27.7200  -17.8500
            2   C8x C    26.1100  -20.0900
            3   C8y C    28.2800  -19.1100
            4   O5x O    28.5600  -16.6600
            5   C8y C    27.4400  -20.2300
            6   C1x C    29.6800  -19.2500
            7   C1z C    28.0700  -21.4900
            8   O7x O    30.2400  -20.5100
            9   C7x C    29.4000  -21.6300
            10  C1b C    26.6000  -21.3500
            11  O1a O    28.6300  -22.8200
            12  O6a O    30.0300  -22.9600
            13  C1a C    25.7600  -22.5400
            14  C8y C    25.4800  -18.8300
            15  N4y N    26.3200  -17.7100
            16  C1x C    25.4800  -16.5900
            17  C8y C    24.1500  -18.4100
            18  C8y C    24.1500  -17.0100
            19  C8x C    22.9600  -16.3100
            20  N5x N    22.9600  -19.1100
            21  C8y C    21.7700  -18.4100
            22  C8y C    21.7700  -17.0100
            23  C8y C    20.5800  -16.3800
            24  C8y C    19.3900  -17.0800
            25  C8x C    19.3900  -18.4100
            26  C8x C    20.5800  -19.1100
            27  C1b C    20.5800  -14.9800
            28  N1c N    19.3900  -14.2800
            29  C1a C    19.3900  -12.8800
            30  C1a C    18.2000  -14.9800
            31  O1a O    18.1300  -16.3800
BOND        35
            1    14   2 2
            2    14  15 1
            3    15  16 1
            4    16  18 1
            5    17  14 1
            6     1   3 1
            7     1   4 2
            8     2   5 1
            9     3   6 1
            10   17  18 2
            11   18  19 1
            12   19  22 2
            13   21  20 2
            14   20  17 1
            15    5   7 1
            16    6   8 1
            17    7   9 1
            18    7  10 1 #Down
            19    7  11 1 #Up
            20    9  12 2
            21   21  22 1
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   26  21 1
            27   23  27 1
            28   10  13 1
            29   27  28 1
            30    3   5 2
            31   28  29 1
            32    8   9 1
            33   28  30 1
            34   15   1 1
            35   24  31 1

» Japanese version   » Back

KEGG   DRUG: Irinotecan hydrochloride
Entry
D01061                      Drug                                   

Name
Irinotecan hydrochloride (USP);
Irinotecan hydrochloride hydrate (JP17);
Irinotecan hydrochloride trihydrate;
CPT 11;
CPT-11;
Campto (TN);
Camptosar (TN);
Onivyde (TN)
Product
  Generic
IRINOTECAN HYDROCHLOIDE (Gland Pharma Limited), IRINOTECAN HYDROCHLOIDE (Xiromed LLC), IRINOTECAN HYDROCHLORIDE (Actavis Pharma), IRINOTECAN HYDROCHLORIDE (Actavis Pharma), IRINOTECAN HYDROCHLORIDE (Apotex Corp.), IRINOTECAN HYDROCHLORIDE (Areva Pharmaceuticals), IRINOTECAN HYDROCHLORIDE (Areva Pharmaceuticals), IRINOTECAN HYDROCHLORIDE (Armas Pharmaceuticals), IRINOTECAN HYDROCHLORIDE (Armas Pharmaceuticals), IRINOTECAN HYDROCHLORIDE (Armas Pharmaceuticals), IRINOTECAN HYDROCHLORIDE (AuroMedics Pharma LLC), IRINOTECAN HYDROCHLORIDE (BluePoint Laboratories), IRINOTECAN HYDROCHLORIDE (BluePoint Laboratories), IRINOTECAN HYDROCHLORIDE (Fresenius Kabi USA), IRINOTECAN HYDROCHLORIDE (Hikma Pharmaceuticals USA), IRINOTECAN HYDROCHLORIDE (Hikma Pharmaceuticals USA), IRINOTECAN HYDROCHLORIDE (Hospira), IRINOTECAN HYDROCHLORIDE (Ingenus Pharmaceuticals), IRINOTECAN HYDROCHLORIDE (Northstar Rx LLC), IRINOTECAN HYDROCHLORIDE (Qilu Pharmaceutical), IRINOTECAN HYDROCHLORIDE (Sagent Pharmaceuticals)
Formula
C33H38N4O6. 3H2O. HCl
Exact mass
676.2875
Mol weight
677.1848
Structure
Simcomp
Class
Other
 DG01529  Topoisomerase inhibitor
  DG01526  Topoisomerase I inhibitor
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
 DG02970  CES substrate
 DG02924  UGT substrate
Remark
Therapeutic category: 4240
ATC code: L01XX19
Chemical structure group: DG00726
Product (DG00726): D01061<JP/US>
Efficacy
Antineoplastic, Topoisomerase I inhibitor
  Disease
Adenocarcinoma of the pancreas [DS:H00019]
Carcinoma of the colon or rectum [DS:H00020]
Comment
Camptothecin [CPD:C01897] derivative
Irinotecan forms cleavable complex with DNA and inhibit DNA synthesis.
Active form of prodrug: SN-38 [CPD:C11173]
Target
TOP1 [HSA:7150] [KO:K03163]
Metabolism
Enzyme: CES [HSA:1066 221223 23491 8824]; CYP3A4 [HSA:1576], UGT1A1 [HSA:54658]
Interaction
Structure map
map07042  Antineoplastics - agents from natural products
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XX Other antineoplastic agents
     L01XX19 Irinotecan
      D01061  Irinotecan hydrochloride (USP) <JP/US>
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   424  Plant extract preparations
    4240  Plant extract preparations
     D01061  Irinotecan hydrochloride (USP); Irinotecan hydrochloride hydrate (JP17)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP1
     D01061  Irinotecan hydrochloride (USP) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D01061  Irinotecan hydrochloride
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D01061
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D01061
Pharmacogenomic biomarkers [br08341.html]
 Polymorphisms and mutations affecting drug response
  D01061
Prodrugs [br08324.html]
 DG00726
Other DBs
CAS: 136572-09-3
PubChem: 7848124
ChEBI: 90881
ChEMBL: CHEMBL3989514
DrugBank: DB00762
LigandBox: D01061
LinkDB
KCF data

ATOM        47
            1   X   Cl    6.3178  -11.7757
            2   O0  O    10.5410  -11.7757
            3   C8y C    12.1100   -7.2100
            4   C8x C    12.1100   -8.6100
            5   C8x C    13.3224   -9.3100
            6   C8y C    14.5349   -8.6100
            7   C8y C    14.5349   -7.2100
            8   C8x C    13.3224   -6.5100
            9   N5x N    15.7473   -9.3100
            10  C8y C    16.9597   -8.6100
            11  C8y C    16.9597   -7.2100
            12  C8y C    15.7473   -6.5100
            13  O7a O    10.8976   -6.5100
            14  C7a C     9.6851   -7.2100
            15  O6a O     9.6851   -8.6100
            16  N1y N     8.4540   -6.4990
            17  C1x C     8.4543   -5.1101
            18  C1x C     7.2420   -4.4098
            19  C1y C     6.0294   -5.1095
            20  C1x C     6.0291   -6.4984
            21  C1x C     7.2414   -7.1987
            22  N1y N     4.8103   -4.4053
            23  C1x C     4.8107   -3.0101
            24  C1x C     3.5985   -2.3098
            25  C1x C     2.3859   -3.0094
            26  C1x C     2.3854   -4.4045
            27  C1x C     3.5977   -5.1049
            28  C8y C    18.2912   -9.0426
            29  N4y N    19.1141   -7.9100
            30  C1x C    18.2912   -6.7774
            31  C8y C    20.5100   -7.9100
            32  C8y C    21.2100   -9.1224
            33  C8y C    20.5196  -10.3179
            34  C8x C    19.1103  -10.3180
            35  C1z C    21.2195  -11.5304
            36  C7x C    22.6195  -11.5306
            37  O7x O    23.3099  -10.3351
            38  C1x C    22.6100   -9.1226
            39  O5x O    21.2100   -6.6976
            40  O6a O    23.3254  -12.7534
            41  C1b C    15.7473   -5.1100
            42  C1a C    14.5369   -4.4112
            43  C1b C    19.8195  -11.5304
            44  O1a O    21.2195  -12.9500
            45  C1a C    19.1121  -12.7636
            46  O0  O    10.5410  -11.7757
            47  O0  O    10.5410  -11.7757
BOND        49
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     3   8 1
            7     6   9 1
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11    7  12 1
            12    3  13 1
            13   13  14 1
            14   14  15 2
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   16  21 1
            22   19  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   22  27 1
            29   10  28 1
            30   28  29 1
            31   29  30 1
            32   11  30 1
            33   29  31 1
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   33  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   32  38 1
            42   34  28 2
            43   31  39 2
            44   36  40 2
            45   12  41 1
            46   41  42 1
            47   35  43 1 #Down
            48   35  44 1 #Up
            49   43  45 1
BRACKET     1     8.6800  -12.7400    8.6800  -10.6400
            1    11.0600  -10.6400   11.0600  -12.7400
            1  3
 ORIGINAL  1    2
 REPEAT    1   46  47

» Japanese version   » Back

KEGG   DRUG: Irinotecan
Entry
D08086                      Drug                                   

Name
Irinotecan (INN);
Biotecan (TN)
Formula
C33H38N4O6
Exact mass
586.2791
Mol weight
586.678
Structure
Simcomp
Class
Other
 DG01529  Topoisomerase inhibitor
  DG01526  Topoisomerase I inhibitor
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
 DG02970  CES substrate
 DG02924  UGT substrate
Remark
Same as: C16641
ATC code: L01XX19
Chemical structure group: DG00726
Product (DG00726): D01061<JP/US>
Efficacy
Antineoplastic, Topoisomerase I inhibitor
Comment
Camptothecin [CPD:C01897] derivative
Active form of prodrug: SN-38 [CPD:C11173]
Target
TOP1 [HSA:7150] [KO:K03163]
Metabolism
Enzyme: CES [HSA:1066 221223 23491 8824]; CYP3A4 [HSA:1576], UGT1A1 [HSA:54658]
Interaction
Structure map
map07042  Antineoplastics - agents from natural products
Other map
map00983  Drug metabolism - other enzymes
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XX Other antineoplastic agents
     L01XX19 Irinotecan
      D08086  Irinotecan (INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP1
     D08086  Irinotecan (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D08086
Prodrugs [br08324.html]
 D08086
Prodrugs [br08324.html]
 DG00726
Other DBs
CAS: 97682-44-5
PubChem: 96024776
ChEBI: 80630
ChEMBL: CHEMBL481
PDB-CCD: CP0[PDBj]
LigandBox: D08086
NIKKAJI: J261.801J
LinkDB
KCF data

ATOM        43
            1   C8y C    23.4500  -17.5000
            2   C8x C    23.4500  -18.9000
            3   C8x C    24.6400  -19.6000
            4   C8y C    25.8300  -18.9000
            5   C8y C    25.8300  -17.5000
            6   C8x C    24.6400  -16.8000
            7   N5x N    27.0900  -19.6000
            8   C8y C    28.2800  -18.9000
            9   C8y C    28.2800  -17.5000
            10  C8y C    27.0900  -16.8000
            11  O7a O    22.1900  -16.8000
            12  C7a C    21.0000  -17.5000
            13  O6a O    21.0000  -18.9000
            14  N1y N    19.8100  -16.8000
            15  C1x C    19.8100  -15.4700
            16  C1x C    18.5500  -14.7700
            17  C1y C    17.3600  -15.4700
            18  C1x C    17.3600  -16.8000
            19  C1x C    18.5500  -17.5000
            20  N1y N    16.1700  -14.7700
            21  C1x C    16.1700  -13.3700
            22  C1x C    14.9100  -12.6700
            23  C1x C    13.7200  -13.3700
            24  C1x C    13.7200  -14.7700
            25  C1x C    14.9100  -15.4700
            26  C8y C    29.6100  -19.3200
            27  N4y N    30.4500  -18.2000
            28  C1x C    29.6100  -17.0800
            29  C8y C    31.7800  -18.2000
            30  C8y C    32.4800  -19.3900
            31  C8y C    31.8500  -20.5800
            32  C8x C    30.3800  -20.5800
            33  C1z C    32.5500  -21.7700
            34  C7x C    33.8800  -21.7700
            35  O7x O    34.5100  -20.5800
            36  C1x C    33.8100  -19.3900
            37  O5x O    32.4800  -16.9400
            38  O6a O    34.5800  -23.0300
            39  C1b C    27.0900  -15.4700
            40  C1a C    25.8300  -14.7700
            41  C1b C    31.1500  -21.7700
            42  O1a O    32.5500  -23.2400
            43  C1a C    30.4500  -23.0300
BOND        49
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14   12  13 2
            15   12  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   17  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   20  25 1
            29    8  26 1
            30   26  27 1
            31   27  28 1
            32    9  28 1
            33   27  29 1
            34   29  30 1
            35   30  31 2
            36   31  32 1
            37   31  33 1
            38   33  34 1
            39   34  35 1
            40   35  36 1
            41   30  36 1
            42   32  26 2
            43   29  37 2
            44   34  38 2
            45   10  39 1
            46   39  40 1
            47   33  41 1 #Down
            48   33  42 1 #Up
            49   41  43 1

» Japanese version   » Back

KEGG   DRUG: Methotrexate
Entry
D00142                      Drug                                   

Name
Methotrexate (JP17/USP/INN);
Otrexup (TN);
Xatmep (TN)
Product
  Generic
Formula
C20H22N8O5
Exact mass
454.1713
Mol weight
454.4393
Structure
Simcomp
Class
Antineoplastic
 DG01930  Dihydrofolate reductase inhibitor, antineoplastic
 DG01978  Folic acid analog
  DG01930  Dihydrofolate reductase inhibitor, antineoplastic
 DG02018  Antimetabolite
  DG01978  Folic acid analog
   DG01930  Dihydrofolate reductase inhibitor, antineoplastic
Anti-inflammatory
 DG01985  Disease modifying anti-rheumatic drugs (DMARDs)
Remark
Same as: C01937
Therapeutic category: 3999 4222
ATC code: L01BA01 L04AX03
Chemical structure group: DG00681
Product (DG00681): D00142<JP/US> D02115<US>
Efficacy
Antineoplastic, Antimetabolite
  Disease
Rheumatoid arthritis [DS:H00630]
Juvenile idiopathic arthritis [DS:H01672]
Psoriasis [DS:H01656]
Lymphoblastic leukemia [DS:H00001 H00002]
Target
DHFR [HSA:1719 200895] [KO:K00287]
  Pathway
hsa00670  One carbon pool by folate
hsa00790  Folate biosynthesis
Interaction
Structure map
map07041  Antineoplastics - antimetabolic agents
map07046  Immunosuppressive agents
map07050  Antirheumatics - DMARDs and biological agents
Other map
map01523  Antifolate resistance
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01B ANTIMETABOLITES
    L01BA Folic acid analogues
     L01BA01 Methotrexate
      D00142  Methotrexate (JP17/USP/INN) <JP/US>
  L04 IMMUNOSUPPRESSANTS
   L04A IMMUNOSUPPRESSANTS
    L04AX Other immunosuppressants
     L04AX03 Methotrexate
      D00142  Methotrexate (JP17/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Antineoplastics, Other
   Methotrexate
    D00142  Methotrexate (JP17/USP/INN)
 Immunological Agents
  Immunosuppressants
   Antimetabolites, Antiproliferative
    Methotrexate
     D00142  Methotrexate (JP17/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 3  Agents affecting metabolism
  39  Other agents affecting metabolism
   399  Miscellaneous
    3999  Others
     D00142  Methotrexate (JP17/USP/INN)
 4  Agents affecting cellular function
  42  Antineoplastics
   422  Antimetabolites
    4222  Methotrexates
     D00142  Methotrexate (JP17/USP/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dihydrofolate reductase
    DHFR
     D00142  Methotrexate (JP17/USP/INN) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00142  Methotrexate
  D00142  Methotrexate tablets
  D00142  Methotrexate capsules
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D00142
Other DBs
CAS: 59-05-2
PubChem: 7847210
ChEBI: 44185
ChEMBL: CHEMBL34259
DrugBank: DB00563
PDB-CCD: MT1[PDBj] MTX[PDBj]
LigandBox: D00142
NIKKAJI: J2.334E
LinkDB
KCF data

ATOM        33
            1   C8y C     8.3300  -28.0700
            2   N5x N     8.3300  -29.4700
            3   C8y C     9.5424  -30.1700
            4   C8y C    10.7549  -29.4700
            5   C8y C    10.7549  -28.0700
            6   N5x N     9.5424  -27.3700
            7   N5x N    11.9673  -30.1700
            8   C8y C    13.1797  -29.4700
            9   C8x C    13.1797  -28.0700
            10  N5x N    11.9673  -27.3700
            11  N1a N     7.1176  -27.3700
            12  N1a N     9.5424  -31.5698
            13  C1b C    14.3773  -30.1615
            14  N1c N    15.5656  -29.4755
            15  C8y C    16.7564  -30.1631
            16  C1a C    15.5657  -28.0702
            17  C8x C    16.7564  -31.5698
            18  C8x C    17.9688  -32.2698
            19  C8y C    19.1812  -31.5698
            20  C8x C    19.1812  -30.1632
            21  C8x C    17.9688  -29.4631
            22  C5a C    20.3928  -32.2693
            23  N1b N    21.5877  -31.5793
            24  O5a O    20.3929  -33.6698
            25  C1c C    22.7754  -32.2649
            26  C1b C    23.9665  -31.5770
            27  C1b C    25.1560  -32.2638
            28  C6a C    26.3461  -31.5765
            29  O6a O    27.5362  -32.2635
            30  C6a C    22.7755  -33.6698
            31  O6a O    23.9689  -34.3588
            32  O6a O    21.5440  -34.3811
            33  O6a O    26.3462  -30.1702
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13    3  12 1
            14    8  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 1
            18   15  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   15  21 1
            24   19  22 1
            25   22  23 1
            26   22  24 2
            27   23  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   25  30 1 #Up
            33   30  31 1
            34   30  32 2
            35   28  33 2

» Japanese version   » Back

KEGG   DRUG: Methotrexate sodium
Entry
D02115                      Drug                                   

Name
Methotrexate sodium;
Trexall (TN);
Rasuvo (TN)
Product
  Generic
METHOTREXATE (Accord Healthcare), METHOTREXATE (Amneal Pharmaceuticals NY LLC), METHOTREXATE (Aurobindo Pharma Limited), METHOTREXATE (AvKARE), METHOTREXATE (AvKARE), METHOTREXATE (Bryant Ranch Prepack), METHOTREXATE (Bryant Ranch Prepack), METHOTREXATE (Cadila Healthcare Limited), METHOTREXATE (Golden State Medical Supply), METHOTREXATE (Mylan Institutional), METHOTREXATE (Mylan Institutional LLC), METHOTREXATE (Mylan Pharmaceuticals), METHOTREXATE (PD-Rx Pharmaceuticals), METHOTREXATE (REMEDYREPACK), METHOTREXATE (Teva Parenteral Medicines), METHOTREXATE (Teva Parenteral Medicines), METHOTREXATE (Teva Pharmaceuticals USA), TREXALL (Teva Women's Health), METHOTREXATE (Zydus Pharmaceuticals (USA)), METHOTREXATE (A-S Medication Solutions), METHOTREXATE SODIUM (Bryant Ranch Prepack), METHOTREXATE (Fresenius Kabi USA), METHOTREXATE (Fresenius Kabi USA), METHOTREXATE SODIUM (REMEDYREPACK), METHOTREXATE (Sun Pharmaceutical Industries), METHOTREXATE SODIUM (West-Ward Pharmaceuticals Corp.)
Formula
C20H21N8O5. Na
Exact mass
476.1533
Mol weight
476.4211
Structure
Simcomp
Class
Antineoplastic
 DG01930  Dihydrofolate reductase inhibitor, antineoplastic
 DG01978  Folic acid analog
  DG01930  Dihydrofolate reductase inhibitor, antineoplastic
 DG02018  Antimetabolite
  DG01978  Folic acid analog
   DG01930  Dihydrofolate reductase inhibitor, antineoplastic
Anti-inflammatory
 DG01985  Disease modifying anti-rheumatic drugs (DMARDs)
Remark
ATC code: L01BA01 L04AX03
Chemical structure group: DG00681
Product (DG00681): D00142<JP/US> D02115<US>
Efficacy
Antineoplastic, Antimetabolite
  Disease
Choriocarcinoma [DS:H00028]
Breast cancer [DS:H00031]
Epidermoid cancers of the head and neck [DS:H02420]
Mycosis fungoides [DS:H01463]
Lung cancer [DS:H00013 H00014]
Non-Hodgkin's lymphomas [DS:H02418]
Psoriasis [DS:H01656]
Rheumatoid arthritis [DS:H00630]
Juvenile rheumatoid arthritis [DS:H01672]
Target
DHFR [HSA:1719 200895] [KO:K00287]
  Pathway
hsa00670  One carbon pool by folate
hsa00790  Folate biosynthesis
Interaction
Structure map
map07041  Antineoplastics - antimetabolic agents
map07046  Immunosuppressive agents
map07050  Antirheumatics - DMARDs and biological agents
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01B ANTIMETABOLITES
    L01BA Folic acid analogues
     L01BA01 Methotrexate
      D02115  Methotrexate sodium <US>
  L04 IMMUNOSUPPRESSANTS
   L04A IMMUNOSUPPRESSANTS
    L04AX Other immunosuppressants
     L04AX03 Methotrexate
      D02115  Methotrexate sodium <US>
USP drug classification [BR:br08302]
 Antineoplastics
  Antineoplastics, Other
   Methotrexate
    D02115  Methotrexate sodium
 Immunological Agents
  Immunosuppressants
   Antimetabolites, Antiproliferative
    Methotrexate
     D02115  Methotrexate sodium
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dihydrofolate reductase
    DHFR
     D02115  Methotrexate sodium <US>
Other DBs
CAS: 15475-56-6
PubChem: 7849176
DrugBank: DB00563
LigandBox: D02115
NIKKAJI: J399.785E
LinkDB
KCF data

ATOM        34
            1   C8y C    23.0300  -14.3500
            2   N5x N    23.0300  -15.7500
            3   C8y C    24.2900  -16.4500
            4   C8y C    25.4800  -15.7500
            5   C8y C    25.4800  -14.3500
            6   N5x N    24.2900  -13.6500
            7   N5x N    26.7400  -16.4500
            8   C8y C    27.9300  -15.7500
            9   C8x C    27.9300  -14.3500
            10  N5x N    26.7400  -13.6500
            11  N1a N    21.8400  -13.6500
            12  N1a N    24.2900  -17.8500
            13  C1b C    29.1200  -16.4500
            14  N1c N    30.3100  -15.7500
            15  C8y C    31.5000  -16.4500
            16  C1a C    30.3100  -14.3500
            17  C8x C    31.5000  -17.8500
            18  C8x C    32.7600  -18.5500
            19  C8y C    33.9500  -17.8500
            20  C8x C    33.9500  -16.4500
            21  C8x C    32.7600  -15.7500
            22  C5a C    35.1400  -18.5500
            23  N1b N    36.4000  -17.8500
            24  O5a O    35.1400  -19.9500
            25  C1c C    37.5900  -18.5500
            26  C1b C    38.7800  -17.8500
            27  C1b C    39.9700  -18.5500
            28  C6a C    41.1600  -17.8500
            29  O6a O    42.3500  -18.5500 #-
            30  C6a C    37.5900  -19.9500
            31  O6a O    38.7800  -20.6500
            32  O6a O    36.3300  -20.6500
            33  O6a O    41.1600  -16.4500
            34  Z   Na   43.9600  -18.6200 #+
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13    3  12 1
            14    8  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 1
            18   15  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   15  21 1
            24   19  22 1
            25   22  23 1
            26   22  24 2
            27   23  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   25  30 1 #Up
            33   30  31 1
            34   30  32 2
            35   28  33 2

» Japanese version   » Back

KEGG   DRUG: Aztreonam
Entry
D00240                      Drug                                   

Name
Aztreonam (JP17/USP/INN);
Azactam (TN)
Product
  Generic
Formula
C13H17N5O8S2
Exact mass
435.0519
Mol weight
435.4328
Structure
Simcomp
Class
Antibacterial
 DG01710  beta-Lactam antibiotic
  DG01454  Monobactam
 DG01804  Oxyimino beta-lactam
Remark
Same as: C06840
Therapeutic category: 6122
ATC code: J01DF01
Chemical structure group: DG00589
Product (DG00589): D00240<JP/US>
Efficacy
Antibacterial, Cell wall biosynthesis inhibitor
  Disease
Urinary tract infections [DS:H01176]
Target
penicillin binding protein
  Pathway
ko00550  Peptidoglycan biosynthesis
Interaction
Structure map
map07012  Cephalosporins - parenteral agents
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J01 ANTIBACTERIALS FOR SYSTEMIC USE
   J01D OTHER BETA-LACTAM ANTIBACTERIALS
    J01DF Monobactams
     J01DF01 Aztreonam
      D00240  Aztreonam (JP17/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Antibacterials
  Antibacterials, Other
   Aztreonam
    D00240  Aztreonam (JP17/USP/INN)
 Respiratory Tract/Pulmonary Agents
  Cystic Fibrosis Agents
   Inhaled Anti-infectives
    Aztreonam
     D00240  Aztreonam (JP17/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 6  Agents against pathologic organisms and parasites
  61  Antibiotics
   612  Acting mainly on gram-negative bacteria
    6122  Monobactams
     D00240  Aztreonam (JP17/USP/INN)
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00240  Aztreonam
  D00240  Aztreonam for injection
Other DBs
CAS: 78110-38-0
PubChem: 7847306
ChEBI: 161680
ChEMBL: CHEMBL158
DrugBank: DB00355
LigandBox: D00240
NIKKAJI: J20.598B
LinkDB
KCF data

ATOM        28
            1   C2c C    15.4000  -22.4000
            2   C5a C    16.6124  -23.1000
            3   C8y C    14.1876  -23.1000
            4   N1b N    17.8079  -22.4096
            5   C1y C    18.9953  -23.0951
            6   O5a O    16.6125  -24.4998
            7   C8x C    13.0547  -22.3092
            8   S2x S    11.9564  -23.1439
            9   C8y C    12.4109  -24.4464
            10  N5x N    13.7900  -24.4167
            11  N1a N    11.6135  -25.5950 #+
            12  N2b N    15.4000  -21.0000
            13  O2a O    16.6124  -20.3000
            14  C5x C    18.9535  -24.4990
            15  N1y N    20.3512  -24.4712
            16  C1y C    20.3934  -23.0735
            17  S4a S    21.3599  -25.4900
            18  O5x O    17.9666  -25.4763
            19  C1a C    21.3655  -22.1157
            20  O1d O    22.3498  -24.5001
            21  O1d O    20.3699  -26.4800
            22  O1d O    22.4099  -26.4700 #-
            23  C1d C    16.6124  -18.9000
            24  C1a C    16.6124  -17.5000
            25  C1a C    15.2124  -18.9000
            26  C6a C    17.9900  -18.9000
            27  O6a O    18.6900  -20.1124
            28  O6a O    18.6900  -17.6876
BOND        29
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     5   4 1 #Up
            5     2   6 2
            6     3   7 2
            7     7   8 1
            8     8   9 1
            9     9  10 2
            10    3  10 1
            11    9  11 1
            12    1  12 2
            13   12  13 1
            14    5  14 1
            15   14  15 1
            16   15  16 1
            17    5  16 1
            18   15  17 1
            19   14  18 2
            20   16  19 1 #Down
            21   17  20 2
            22   17  21 2
            23   17  22 1
            24   13  23 1
            25   23  24 1
            26   23  25 1
            27   23  26 1
            28   26  27 2
            29   26  28 1

» Japanese version   » Back

KEGG   DRUG: Lamivudine
Entry
D00353                      Drug                                   

Name
Lamivudine (JAN/USP/INN);
Epivir (TN)
  Abbr
3TC
Product
  Generic
Formula
C8H11N3O3S
Exact mass
229.0521
Mol weight
229.2562
Structure
Simcomp
Class
Antiviral
 DG01890  Nucleoside reverse transcriptase inhibitor (NRTI)
 DG01656  HIV reverse transcriptase inhibitor
Transporter substrate
 DG02859  SLC22A6 (OAT1) substrate
Remark
Same as: C07065
Therapeutic category: 6250
ATC code: J05AF05
Product: D00353<JP/US>
Product (mixture): D07507<JP/US> D08775<JP/US> D10600<JP/US> D10838<US> D11392<US> D11395<US> D11396<US> D11522<JP/US>
Efficacy
Antiviral, Reverse transcriptase inhibitor
  Disease
HIV-1 infection [DS:H01563]
Hepatitis B [DS:H00412]
Target
RNA-directed DNA polymerase
Metabolism
Transporter: SLC22A6 [HSA:9356]
Interaction
Structure map
map07044  Antiviral agents
map07053  Anti-HIV agents
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J05 ANTIVIRALS FOR SYSTEMIC USE
   J05A DIRECT ACTING ANTIVIRALS
    J05AF Nucleoside and nucleotide reverse transcriptase inhibitors
     J05AF05 Lamivudine
      D00353  Lamivudine (JAN/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Antivirals
  Anti-hepatitis B (HBV) Agents
   Lamivudine
    D00353  Lamivudine (JAN/USP/INN)
  Anti-HIV Agents, Nucleoside and Nucleotide Reverse Transcriptase Inhibitors (NRTI)
   Lamivudine
    D00353  Lamivudine (JAN/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 6  Agents against pathologic organisms and parasites
  62  Chemotherapeutics
   625  Antivirals
    6250  Antivirals
     D00353  Lamivudine (JAN/USP/INN)
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D00353
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D00353
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D00353
Other DBs
CAS: 134678-17-4
PubChem: 7847419
ChEBI: 63577
ChEMBL: CHEMBL141
DrugBank: DB00709
PDB-CCD: 3TC[PDBj]
LigandBox: D00353
NIKKAJI: J457.051K
LinkDB
KCF data

ATOM        15
            1   C1y C    19.1100  -17.9200
            2   O2x O    17.9900  -17.0800
            3   C1x C    18.6900  -19.2500
            4   C1y C    16.8700  -17.9200
            5   S2x S    17.2900  -19.2500
            6   C1b C    15.6800  -17.2900
            7   O1a O    14.3500  -18.1300
            8   C8x C    20.3000  -15.8200
            9   N4y N    20.3000  -17.2200
            10  C8y C    21.4900  -17.9200
            11  N5x N    22.7500  -17.2200
            12  C8y C    22.7500  -15.8200
            13  C8x C    21.4900  -15.1200
            14  O5x O    21.4900  -19.3200
            15  N1a N    23.9400  -15.1200
BOND        16
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1 #Down
            6     6   7 1
            7     4   5 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13    8  13 2
            14    1   9 1 #Down
            15   10  14 2
            16   12  15 1

» Japanese version   » Back

KEGG   DRUG: Pitavastatin calcium
Entry
D01862                      Drug                                   

Name
Pitavastatin calcium (JAN);
NK 104;
Livalo (TN)
Product
Formula
(C25H23FNO4)2. Ca
Exact mass
880.2848
Mol weight
880.9836
Structure
Simcomp
Class
Cardiovascular agent
 DG01660  HMG-CoA reductase inhibitor
 DG01946  Hypolipidemic agent
  DG01660  HMG-CoA reductase inhibitor
Metabolizing enzyme substrate
 DG01642  CYP2C9 substrate
Remark
Therapeutic category: 2189
ATC code: C10AA08
Chemical structure group: DG01838
Product (DG01838): D01862<JP/US> D10568<JP> D11092<US>
Efficacy
Antihyperlipidemic, HMG-CoA reductase inhibitor
  Disease
Primary hyperlipidemia [DS:H01635]
Mixed dyslipidemia [DS:H01635]
Target
HMGCR [HSA:3156] [KO:K00021]
  Pathway
hsa00900  Terpenoid backbone biosynthesis
Metabolism
Enzyme: CYP2C9 [HSA:1559]
Interaction
Structure map
map07024  HMG-CoA reductase inhibitors
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C10 LIPID MODIFYING AGENTS
   C10A LIPID MODIFYING AGENTS, PLAIN
    C10AA HMG CoA reductase inhibitors
     C10AA08 Pitavastatin
      D01862  Pitavastatin calcium (JAN) <JP/US>
USP drug classification [BR:br08302]
 Cardiovascular Agents
  Dyslipidemics, HMG CoA Reductase Inhibitors
   Pitavastatin
    D01862  Pitavastatin calcium (JAN)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  21  Cardiovascular agents
   218  Hyperlipidemia agents
    2189  Others
     D01862  Pitavastatin calcium (JAN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dehydrogenases
    HMGCR
     D01862  Pitavastatin calcium (JAN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D01862
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D01862
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D01862
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D01862
Other DBs
CAS: 147526-32-7
PubChem: 7848924
ChEBI: 71258
ChEMBL: CHEMBL1237061 CHEMBL2357750
LigandBox: D01862
NIKKAJI: J794.573F
LinkDB
KCF data

ATOM        63
            1   Z   Ca   38.8500  -13.7900 #2+
            2   C8x C    22.4000  -15.1200
            3   C8x C    22.4000  -16.5200
            4   C8x C    23.5900  -17.2200
            5   C8y C    24.8500  -16.5200
            6   C8y C    24.8500  -15.1200
            7   C8x C    23.5900  -14.4200
            8   N5x N    26.0400  -17.2200
            9   C8y C    27.2300  -16.5200
            10  C8y C    27.2300  -15.1200
            11  C8y C    26.0400  -14.4200
            12  C8y C    26.0400  -13.0200
            13  C8x C    27.2300  -12.3200
            14  C8x C    27.2300  -10.9200
            15  C8y C    26.0400  -10.2200
            16  C8x C    24.8500  -10.9200
            17  C8x C    24.8500  -12.3200
            18  C2b C    28.4200  -14.4200
            19  C2b C    29.6100  -15.1200
            20  X   F    26.0400   -8.8200
            21  C1y C    28.4200  -17.2200
            22  C1c C    30.8000  -14.4200
            23  C1b C    31.9900  -15.1200
            24  C1c C    33.1800  -14.4200
            25  C1b C    34.3700  -15.1200
            26  O1a O    30.8000  -13.0200
            27  O1a O    33.1800  -13.0200
            28  C6a C    35.5600  -14.4200
            29  O6a O    36.7500  -15.1200 #-
            30  O6a O    35.5600  -13.0200
            31  C1x C    29.8200  -17.2200
            32  C1x C    29.1200  -18.4100
            33  C8x C    22.4000  -15.1200
            34  C8x C    22.4000  -16.5200
            35  C8x C    23.5900  -17.2200
            36  C8y C    24.8500  -16.5200
            37  C8y C    24.8500  -15.1200
            38  C8x C    23.5900  -14.4200
            39  C8y C    26.0400  -14.4200
            40  C8y C    27.2300  -15.1200
            41  C8y C    27.2300  -16.5200
            42  N5x N    26.0400  -17.2200
            43  C1y C    28.4200  -17.2200
            44  C1x C    29.1200  -18.4100
            45  C1x C    29.8200  -17.2200
            46  C2b C    28.4200  -14.4200
            47  C2b C    29.6100  -15.1200
            48  C1c C    30.8000  -14.4200
            49  C1b C    31.9900  -15.1200
            50  C1c C    33.1800  -14.4200
            51  C1b C    34.3700  -15.1200
            52  C6a C    35.5600  -14.4200
            53  O6a O    36.7500  -15.1200 #-
            54  O6a O    35.5600  -13.0200
            55  O1a O    33.1800  -13.0200
            56  O1a O    30.8000  -13.0200
            57  C8y C    26.0400  -13.0200
            58  C8x C    27.2300  -12.3200
            59  C8x C    27.2300  -10.9200
            60  C8y C    26.0400  -10.2200
            61  C8x C    24.8500  -10.9200
            62  C8x C    24.8500  -12.3200
            63  X   F    26.0400   -8.8200
BOND        68
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    6  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   10  18 1
            20   18  19 2
            21   15  20 1
            22    9  21 1
            23   19  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   22  26 1 #Up
            28   24  27 1 #Up
            29   25  28 1
            30   28  29 1
            31   28  30 2
            32   32  31 1
            33   32  21 1
            34   21  31 1
            35   33  34 2
            36   34  35 1
            37   35  36 2
            38   36  37 1
            39   37  38 2
            40   33  38 1
            41   36  42 1
            42   42  41 2
            43   41  40 1
            44   40  39 2
            45   37  39 1
            46   39  57 1
            47   57  58 2
            48   58  59 1
            49   59  60 2
            50   60  61 1
            51   61  62 2
            52   57  62 1
            53   40  46 1
            54   46  47 2
            55   60  63 1
            56   41  43 1
            57   47  48 1
            58   48  49 1
            59   49  50 1
            60   50  51 1
            61   48  56 1 #Up
            62   50  55 1 #Up
            63   51  52 1
            64   52  53 1
            65   52  54 2
            66   44  45 1
            67   44  43 1
            68   43  45 1
BRACKET     1    22.0500  -18.8300   22.0500   -8.4000
            1    37.4500   -8.4000   37.4500  -18.8300
            1  2
 ORIGINAL  1    2   3   4   5   6   7  11  10   9   8  21  32  31  18  19  22
            1   23  24  25  28  29  30  27  26  12  13  14  15  16  17  20
 REPEAT    1   33  34  35  36  37  38  39  40  41  42  43  44  45  46  47  48
            1   49  50  51  52  53  54  55  56  57  58  59  60  61  62  63

» Japanese version   » Back

KEGG   DRUG: Ciprofloxacin
Entry
D00186                      Drug                                   

Name
Ciprofloxacin (JP17/USP/INN);
Cipro (TN);
Otiprio (TN)
Product
  Generic
Formula
C17H18FN3O3
Exact mass
331.1332
Mol weight
331.3415
Structure
Simcomp
Class
Antibacterial
 DG01550  Quinolone
  DG01549  Fluoroquinolone
Other
 DG01529  Topoisomerase inhibitor
  DG01528  Topoisomerase IV inhibitor
Metabolizing enzyme inhibitor
 DG01634  CYP1A2 inhibitor
Remark
Same as: C05349
Therapeutic category: 6241
ATC code: J01MA02 S01AE03 S02AA15 S03AA07
Chemical structure group: DG00617
Product (DG00617): D00186<JP/US> D02216<JP/US>
Efficacy
Antibacterial, Nucleic acid biosynthesis inhibitor
  Disease
Inhalational anthrax [DS:H00328]
Plague [DS:H00297]
Target
DNA gyrase [KO:K02469 K02470]
Interaction
CYP inhibition: CYP1A2 [HSA:1544]
Structure map
map07014  Quinolones
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J01 ANTIBACTERIALS FOR SYSTEMIC USE
   J01M QUINOLONE ANTIBACTERIALS
    J01MA Fluoroquinolones
     J01MA02 Ciprofloxacin
      D00186  Ciprofloxacin (JP17/USP/INN) <JP/US>
 S SENSORY ORGANS
  S01 OPHTHALMOLOGICALS
   S01A ANTIINFECTIVES
    S01AE Fluoroquinolones
     S01AE03 Ciprofloxacin
      D00186  Ciprofloxacin (JP17/USP/INN) <JP/US>
  S02 OTOLOGICALS
   S02A ANTIINFECTIVES
    S02AA Antiinfectives
     S02AA15 Ciprofloxacin
      D00186  Ciprofloxacin (JP17/USP/INN) <JP/US>
  S03 OPHTHALMOLOGICAL AND OTOLOGICAL PREPARATIONS
   S03A ANTIINFECTIVES
    S03AA Antiinfectives
     S03AA07 Ciprofloxacin
      D00186  Ciprofloxacin (JP17/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Antibacterials
  Quinolones
   Ciprofloxacin
    D00186  Ciprofloxacin (JP17/USP/INN)
 Ophthalmic Agents
  Ophthalmic Anti-Infectives
   Antibacterials, Ophthalmic
    Ciprofloxacin
     D00186  Ciprofloxacin (JP17/USP/INN)
 Otic Agents
  Otic Anti-Infectives
   Ciprofloxacin
    D00186  Ciprofloxacin (JP17/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 6  Agents against pathologic organisms and parasites
  62  Chemotherapeutics
   624  Synthetic antibacterials
    6241  Pyridonecarboxylic acids
     D00186  Ciprofloxacin (JP17/USP/INN)
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00186  Ciprofloxacin
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00186
Other DBs
CAS: 85721-33-1
PubChem: 7847254
ChEBI: 100241
ChEMBL: CHEMBL8
DrugBank: DB00537
PDB-CCD: CPF[PDBj]
LigandBox: D00186
NIKKAJI: J21.732H
LinkDB
KCF data

ATOM        24
            1   C8y C    19.6700   -6.0900
            2   C8y C    19.6700   -7.4900
            3   C8x C    20.8600   -8.1900
            4   C8y C    22.1200   -7.4900
            5   C8y C    22.1200   -6.0900
            6   C8x C    20.8600   -5.3900
            7   N4y N    23.3100   -8.1900
            8   C8x C    24.5000   -7.4900
            9   C8y C    24.5000   -6.0900
            10  C8y C    23.3100   -5.3900
            11  N1y N    18.4800   -8.1900
            12  C1x C    17.2900   -7.4900
            13  C1x C    16.0300   -8.1900
            14  N1x N    16.0300   -9.5900
            15  C1x C    17.2200  -10.2900
            16  C1x C    18.4800   -9.5900
            17  X   F    18.4800   -5.3900
            18  O5x O    23.3100   -3.9900
            19  C6a C    25.6900   -5.3900
            20  O6a O    26.8800   -6.0900
            21  O6a O    25.6900   -3.9900
            22  C1y C    23.3100   -9.5900
            23  C1x C    24.0100  -10.7800
            24  C1x C    22.6100  -10.7800
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    2  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19    1  17 1
            20   10  18 2
            21    9  19 1
            22   19  20 1
            23   19  21 2
            24    7  22 1
            25   22  23 1
            26   22  24 1
            27   23  24 1

» Japanese version   » Back

KEGG   DRUG: Ciprofloxacin hydrochloride
Entry
D02216                      Drug                                   

Name
Ciprofloxacin hydrochloride (USP);
Ciprofloxacin hydrochloride hydrate (JP17);
Ciloxan (TN);
Cipro (TN);
Proquin XR (TN)
Product
  Generic
CIPROFLOXACIN (A-S Medication Solutions), CIPROFLOXACIN (A-S Medication Solutions), CIPROFLOXACIN (A-S Medication Solutions), CIPROFLOXACIN (A-S Medication Solutions), CIPROFLOXACIN (A-S Medication Solutions), CIPROFLOXACIN (A-S Medication Solutions), CIPROFLOXACIN (Actavis Pharma), CIPROFLOXACIN (American Health Packaging), CIPROFLOXACIN (Aphena Pharma Solutions - Tennessee), CIPROFLOXACIN (AvKARE), CIPROFLOXACIN (Bryant Ranch Prepack), CIPROFLOXACIN (Bryant Ranch Prepack), CIPROFLOXACIN (Bryant Ranch Prepack), CIPROFLOXACIN (Bryant Ranch Prepack), CIPROFLOXACIN (Bryant Ranch Prepack), CIPROFLOXACIN (Bryant Ranch Prepack), CIPROFLOXACIN (Bryant Ranch Prepack), CIPROFLOXACIN (Bryant Ranch Prepack), CIPROFLOXACIN (Bryant Ranch Prepack), CIPROFLOXACIN (Cardinal Health), CIPROFLOXACIN (Clinical Solutions Wholesale), CIPROFLOXACIN (DIRECT RX), CIPROFLOXACIN (Denton Pharma), CIPROFLOXACIN (Denton Pharma), CIPROFLOXACIN (Denton Pharma), CIPROFLOXACIN (Denton Pharma), CIPROFLOXACIN (Direct_Rx), CIPROFLOXACIN (Direct_Rx), CIPROFLOXACIN (Direct_Rx), CIPROFLOXACIN (Dr. Reddy's Laboratories Limited), CIPROFLOXACIN (Golden State Medical Supply), CIPROFLOXACIN (Hikma Pharmaceuticals USA), CIPROFLOXACIN (Lake Erie Medical DBA Quality Care Products LLC), CIPROFLOXACIN (Leading Pharma), CIPROFLOXACIN (Major Pharmaceuticals), CIPROFLOXACIN (Medsource Pharmaceuticals), CIPROFLOXACIN (Medsource Pharmaceuticals), CIPROFLOXACIN (Medsource Pharmaceuticals), CIPROFLOXACIN (Method Pharmaceuticals), CIPROFLOXACIN (Mylan Pharmaceuticals), CIPROFLOXACIN (NCS HealthCare of KY), CIPROFLOXACIN (NuCare Pharmaceuticals), CIPROFLOXACIN (NuCare Pharmaceuticals), CIPROFLOXACIN (NuCare Pharmaceuticals), CIPROFLOXACIN (NuCare Pharmaceuticals), CIPROFLOXACIN (NuCare Pharmaceuticals), CIPROFLOXACIN (NuCare Pharmaceuticals), CIPROFLOXACIN (NuCare Pharmaceuticals), CIPROFLOXACIN (NuCare Pharmaceuticals), CIPROFLOXACIN (NuCare Pharmaceuticals), CIPROFLOXACIN (NuCare Pharmaceuticals), CIPROFLOXACIN (NuCare Pharmaceuticals), CIPROFLOXACIN (NuCare Pharmaceuticals), CIPROFLOXACIN (PD-Rx Pharmaceuticals), CIPROFLOXACIN (PD-Rx Pharmaceuticals), CIPROFLOXACIN (PD-Rx Pharmaceuticals), CIPROFLOXACIN (PD-Rx Pharmaceuticals), CIPROFLOXACIN (PD-Rx Pharmaceuticals), CIPROFLOXACIN (PD-Rx Pharmaceuticals), CIPROFLOXACIN (PD-Rx Pharmaceuticals), CIPROFLOXACIN (PharmPak), CIPROFLOXACIN (PharmPak), CIPROFLOXACIN (Preferred Pharmaceuticals), CIPROFLOXACIN (Preferred Pharmaceuticals), CIPROFLOXACIN (Preferred Pharmaceuticals), CIPROFLOXACIN (Proficient Rx LP), CIPROFLOXACIN (Proficient Rx LP), CIPROFLOXACIN (Proficient Rx LP), CIPROFLOXACIN (Proficient Rx LP), CIPROFLOXACIN (Proficient Rx LP), CIPROFLOXACIN (Proficient Rx LP), CIPROFLOXACIN (QPharma), CIPROFLOXACIN (QPharma), CIPROFLOXACIN (Quality Care Products), CIPROFLOXACIN (Quality Care Products), CIPROFLOXACIN (REMEDYREPACK), CIPROFLOXACIN (REMEDYREPACK), CIPROFLOXACIN (REMEDYREPACK), CIPROFLOXACIN (REMEDYREPACK), CIPROFLOXACIN (REMEDYREPACK), CIPROFLOXACIN (REMEDYREPACK), CIPROFLOXACIN (RedPharm Drug), CIPROFLOXACIN (RedPharm Drug), CIPROFLOXACIN (RedPharm Drug), CIPROFLOXACIN (RedPharm Drug), CIPROFLOXACIN (RedPharm Drug), CIPROFLOXACIN (RedPharm Drug), CIPROFLOXACIN (RedPharm Drug), CIPROFLOXACIN (Rising Pharmaceuticals), CIPROFLOXACIN (St Marys Medical Park Pharmacy), CIPROFLOXACIN (Unit Dose Services), CIPROFLOXACIN (Unit Dose Services), CIPROFLOXACIN (medsource pharmaceuticals), CIPROFLOXACIN (medsource pharmaceuticals), CIPRO (Advanced Rx Pharmacy of Tennessee), CIPROFLOXACIN (A-S Medication Solutions), CIPROFLOXACIN (A-S Medication Solutions), CIPROFLOXACIN (A-S Medication Solutions), CIPROFLOXACIN (A-S Medication Solutions), CIPROFLOXACIN (Akorn), CIPROFLOXACIN HCL OPHTHALMIC (Altaire Pharmaceuticals), CIPROFLOXACIN (American Health Packaging), CIPROFLOXACIN (Aphena Pharma Solutions - Tennessee), CIPROFLOXACIN (Aphena Pharma Solutions - Tennessee), CIPROFLOXACIN (Asclemed USA), CIPROFLOXACIN (Aurobindo Pharma Limited), CIPROFLOXACIN (Bryant Ranch Prepack), CIPROFLOXACIN (Bryant Ranch Prepack), CIPROFLOXACIN (Bryant Ranch Prepack), CIPROFLOXACIN (Bryant Ranch Prepack), CIPROFLOXACIN (Bryant Ranch Prepack), CIPROFLOXACIN (CHARTWELL GOVERNMENTAL & SPECIALTY RX LLC), CIPROFLOXACIN (Cardinal Health), CIPROFLOXACIN (Carlsbad Technology), CIPROFLOXACIN (DIRECT RX), CIPROFLOXACIN (Denton Pharma), CIPROFLOXACIN (Henry Schein), CIPROFLOXACIN HYDROCHLORIDE (Lake Erie Medical DBA Quality Care Products LLC), CIPROFLOXACIN (Lake Erie Medical DBA Quality Care Products LLC), CIPROFLOXACIN (Lake Erie Medical DBA Quality Care Products LLC), CIPROFLOXACIN (Lake Erie Medical DBA Quality Care Products LLC), CIPROFLOXACIN (Mckesson Corporation DBA SKY Packaginng), CIPROFLOXACIN (Medsource Pharmaceuticals), CIPROFLOXACIN (NorthStar Rx LLC), CIPROFLOXACIN HYDROCHLORIDE (NuCare Pharmaceuticals), CIPROFLOXACIN HYDROCHLORIDE (NuCare Pharmaceuticals), CIPROFLOXACIN (NuCare Pharmaceuticals), CIPROFLOXACIN (NuCare Pharmaceuticals), CIPROFLOXACIN (NuCare Pharmaceuticals), CIPROFLOXACIN (NuCare Pharmaceuticals), CIPROFLOXACIN (PD-Rx Pharmaceuticals), CIPROFLOXACIN (PD-Rx Pharmaceuticals), CIPROFLOXACIN (PD-Rx Pharmaceuticals), CIPROFLOXACIN (Preferred Pharmaceuticals), CIPROFLOXACIN HYDROCHLORIDE (Preferred Preferred Phamraceuticals Inc.), CIPROFLOXACIN (Proficient Rx LP), CIPROFLOXACIN (Proficient Rx LP), CIPROFLOXACIN HYDROCHLORIDE (Proficient Rx LP), CIPROFLOXACIN (Quality Care Products), CIPROFLOXACIN HYDROCHLORIDE (REMEDYREPACK), CIPROFLOXACIN (RedPharm Drug), CIPROFLOXACIN HYDROCHLORIDE (Sandoz), CIPROFLOXACIN (Taro Pharmaceuticals U.S.A.), CIPROFLOXACIN (Unit Dose Services), CIPROFLOXACIN (Unit Dose Services), CIPROFLOXACIN (Unit Dose Services), CIPROFLOXACIN HYDROCHLORIDE (Unit Dose Services), CIPROFLOXACIN HYDROCHLORIDE (medsource pharmaceuticals), CIPROFLOXACIN (DIRECT RX), CIPROFLOXACIN (Bryant Ranch Prepack), CIPROFLOXACIN (Bryant Ranch Prepack), CIPROFLOXACIN (Denton Pharma), CIPROFLOXACIN (NuCare Pharmaceuticals), CIPROFLOXACIN (NuCare Pharmaceuticals), CIPROFLOXACIN (NuCare Pharmaceuticals), CIPROFLOXACIN (NuCare Pharmaceuticals), CIPROFLOXACIN (Preferred Pharmaceutical), CIPROFLOXACIN (Preferred Pharmaceuticals), CIPROFLOXACIN (REMEDYREPACK), CIPROFLOXACIN (REMEDYREPACK), CIPROFLOXACIN (REMEDYREPACK), CIPROFLOXACIN (St Mary's Medical Park Pharmacy), CIPROFLOXACIN (Yiling Pharmaceutical)
Formula
C17H18FN3O3. HCl. H2O
Exact mass
385.1205
Mol weight
385.8177
Structure
Simcomp
Class
Antibacterial
 DG01550  Quinolone
  DG01549  Fluoroquinolone
Other
 DG01529  Topoisomerase inhibitor
  DG01528  Topoisomerase IV inhibitor
Metabolizing enzyme inhibitor
 DG01634  CYP1A2 inhibitor
Remark
Same as: C13993
Therapeutic category: 6241
ATC code: J01MA02 S01AE03 S02AA15 S03AA07
Chemical structure group: DG00617
Product (DG00617): D00186<JP/US> D02216<JP/US>
Product (mixture): D10296<US> D11089<US> D11582<US>
Efficacy
Antibacterial, Nucleic acid biosynthesis inhibitor
  Disease
Typhoid fever [DS:H00111]
Gonorrhea [DS:H00315]
Anthrax [DS:H00328]
Plague [DS:H00297]
Uncomplicated urinary tract infections [DS:H01176]
Target
DNA gyrase [KO:K02469 K02470]
Interaction
CYP inhibition: CYP1A2 [HSA:1544]
Structure map
map07014  Quinolones
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J01 ANTIBACTERIALS FOR SYSTEMIC USE
   J01M QUINOLONE ANTIBACTERIALS
    J01MA Fluoroquinolones
     J01MA02 Ciprofloxacin
      D02216  Ciprofloxacin hydrochloride (USP) <JP/US>
 S SENSORY ORGANS
  S01 OPHTHALMOLOGICALS
   S01A ANTIINFECTIVES
    S01AE Fluoroquinolones
     S01AE03 Ciprofloxacin
      D02216  Ciprofloxacin hydrochloride (USP) <JP/US>
  S02 OTOLOGICALS
   S02A ANTIINFECTIVES
    S02AA Antiinfectives
     S02AA15 Ciprofloxacin
      D02216  Ciprofloxacin hydrochloride (USP) <JP/US>
  S03 OPHTHALMOLOGICAL AND OTOLOGICAL PREPARATIONS
   S03A ANTIINFECTIVES
    S03AA Antiinfectives
     S03AA07 Ciprofloxacin
      D02216  Ciprofloxacin hydrochloride (USP) <JP/US>
USP drug classification [BR:br08302]
 Antibacterials
  Quinolones
   Ciprofloxacin
    D02216  Ciprofloxacin hydrochloride (USP)
 Ophthalmic Agents
  Ophthalmic Anti-Infectives
   Antibacterials, Ophthalmic
    Ciprofloxacin
     D02216  Ciprofloxacin hydrochloride (USP)
 Otic Agents
  Otic Anti-Infectives
   Ciprofloxacin
    D02216  Ciprofloxacin hydrochloride (USP)
Therapeutic category of drugs in Japan [BR:br08301]
 6  Agents against pathologic organisms and parasites
  62  Chemotherapeutics
   624  Synthetic antibacterials
    6241  Pyridonecarboxylic acids
     D02216  Ciprofloxacin hydrochloride (USP); Ciprofloxacin hydrochloride hydrate (JP17)
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D02216  Ciprofloxacin hydrochloride hydrate
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D02216
Other DBs
CAS: 86393-32-0
PubChem: 7849275
ChEBI: 59936
ChEMBL: CHEMBL4303345
DrugBank: DB00537
LigandBox: D02216
NIKKAJI: J245.528E
LinkDB
KCF data

ATOM        26
            1   C8y C    21.5369  -16.2638
            2   N4y N    22.7985  -16.9648
            3   C8y C    21.5369  -14.8622
            4   C8x C    20.3688  -16.9648
            5   C1y C    22.7984  -18.3665
            6   C8x C    23.9665  -16.2171
            7   C8y C    22.7518  -14.1613
            8   C8x C    20.3221  -14.1613
            9   C8y C    19.1539  -16.2638
            10  C1x C    23.4993  -19.5812
            11  C1x C    22.0975  -19.5812
            12  C8y C    23.9665  -14.8622
            13  O5x O    22.7518  -12.7596
            14  C8y C    19.1539  -14.8622
            15  C6a C    25.1813  -14.1613
            16  X   F    17.8924  -14.1613
            17  O6a O    26.3962  -14.8622
            18  O6a O    25.1813  -12.7596
            19  N1y N    17.9391  -17.0115
            20  C1x C    16.7243  -16.3106
            21  C1x C    15.5094  -17.0115
            22  N1x N    15.5094  -18.4132
            23  C1x C    16.7243  -19.1140
            24  C1x C    17.9391  -18.3665
            25  X   Cl   30.1710  -15.3771
            26  O0  O    33.2977  -15.4005
BOND        27
            1     3   7 1
            2     3   8 1
            3     4   9 2
            4     5  10 1
            5     5  11 1
            6     6  12 2
            7     7  13 2
            8     8  14 2
            9    12  15 1
            10   14  16 1
            11   15  17 1
            12   15  18 2
            13    7  12 1
            14    9  14 1
            15   10  11 1
            16    9  19 1
            17    1   2 1
            18    1   3 2
            19    1   4 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  19 1
            26    2   5 1
            27    2   6 1

» Japanese version   » Back

KEGG   DRUG: Ofloxacin
Entry
D00453                      Drug                                   

Name
Ofloxacin (JP17/USP/INN);
Floxin (TN)
Product
  Generic
OFLOXACIN (A-S Medication Solutions), OFLOXACIN OTIC (A-S Medication Solutions), OFLOXACIN (A-S Medication Solutions), OFLOXACIN (A-S Medication Solutions), OFLOXACIN (A-S Medication Solutions), OFLOXACIN (A-S Medication Solutions), OFLOXACIN (Akorn), OFLOXACIN OPHTHALMIC (Altaire Pharmaceuticals), OFLOXACIN (Apotex Corp.), OFLOXACIN OTIC (Apotex Corp.), OFLOXACIN (Bausch & Lomb Incorporated), OFLOXACIN (Bausch & Lomb Incorporated), OFLOXACIN (Cadila Pharmaceuticals Limited), OFLOXACIN (DIRECT RX), OFLOXACIN OTIC (DIRECT RX), OFLOXACIN (Dr. Reddy's Laboratories Limited), OFLOXACIN (Henry Schein), OFLOXACIN (Hi-Tech Pharmacal), OFLOXACIN (Lake Erie Medical DBA Quality Care Products LLC), OFLOXACIN (Larken Laboratories), OFLOXACIN (MWI), OFLOXACIN (Nivagen Pharmaceuticals), OFLOXACIN (Nivagen Pharmaceuticals), OFLOXACIN (NuCare Pharmaceuticals), OFLOXACIN OTIC (NuCare Pharmaceuticals), OFLOXACIN OTIC (NuCare Pharmaceuticals), OFLOXACIN (NuCare Pharmaceuticals), OFLOXACIN (NuCare Pharmaceuticals), OFLOXACIN (NuCare Pharmaceuticals), OFLOXACIN (NuCare Pharmaceuticals), OFLOXACIN (Preferred Pharmaceuticals), OFLOXACIN (Preferred Pharmaceuticals), OFLOXACIN (Preferred Pharmaceuticals), OFLOXACIN OTIC (Proficient Rx LP), OFLOXACIN (Proficient Rx LP), OFLOXACIN (Proficient Rx LP), OFLOXACIN (Proficient Rx LP), OFLOXACIN (Proficient Rx LP), OFLOXACIN (Proficient Rx LP), OFLOXACIN (REMEDYREPACK), OFLOXACIN (REMEDYREPACK), OFLOXACIN (Rising Pharmaceuticals), OFLOXACIN (Unit Dose Services), OFLOXACIN (Unit Dose Services), OFLOXACIN (Amneal Pharmaceuticals NY LLC), OFLOXACIN (A-S Medication Solutions), OFLOXACIN (Hi-Tech Pharmacal)
Formula
C18H20FN3O4
Exact mass
361.1438
Mol weight
361.3675
Structure
Simcomp
Class
Antibacterial
 DG01550  Quinolone
  DG01549  Fluoroquinolone
Other
 DG01529  Topoisomerase inhibitor
  DG01528  Topoisomerase IV inhibitor
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Remark
Same as: C07321
Therapeutic category: 1319 1329 6241
ATC code: J01MA01 S01AE01 S02AA16
Chemical structure group: DG00616
Product (DG00616): D00453<JP/US>
Efficacy
Antibacterial, Nucleic acid biosynthesis inhibitor
Target
DNA gyrase [KO:K02469 K02470]
topoisomerase IV [KO:K02621 K02622]
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Structure map
map07014  Quinolones
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J01 ANTIBACTERIALS FOR SYSTEMIC USE
   J01M QUINOLONE ANTIBACTERIALS
    J01MA Fluoroquinolones
     J01MA01 Ofloxacin
      D00453  Ofloxacin (JP17/USP/INN) <JP/US>
 S SENSORY ORGANS
  S01 OPHTHALMOLOGICALS
   S01A ANTIINFECTIVES
    S01AE Fluoroquinolones
     S01AE01 Ofloxacin
      D00453  Ofloxacin (JP17/USP/INN) <JP/US>
  S02 OTOLOGICALS
   S02A ANTIINFECTIVES
    S02AA Antiinfectives
     S02AA16 Ofloxacin
      D00453  Ofloxacin (JP17/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Antibacterials
  Quinolones
   Ofloxacin
    D00453  Ofloxacin (JP17/USP/INN)
 Ophthalmic Agents
  Ophthalmic Anti-Infectives
   Antibacterials, Ophthalmic
    Ofloxacin
     D00453  Ofloxacin (JP17/USP/INN)
 Otic Agents
  Otic Anti-Infectives
   Ofloxacin
    D00453  Ofloxacin (JP17/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 1  Agents affecting nervous system and sensory organs
  13  Agents affecting sensory organs
   131  Ophthalmic agents
    1319  Others
     D00453  Ofloxacin (JP17/USP/INN)
   132  Otic and nasal agents
    1329  Others
     D00453  Ofloxacin (JP17/USP/INN)
 6  Agents against pathologic organisms and parasites
  62  Chemotherapeutics
   624  Synthetic antibacterials
    6241  Pyridonecarboxylic acids
     D00453  Ofloxacin (JP17/USP/INN)
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00453  Ofloxacin
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00453
Other DBs
CAS: 82419-36-1
PubChem: 7847519
ChEBI: 7731
ChEMBL: CHEMBL4
DrugBank: DB01165
LigandBox: D00453
NIKKAJI: J244.886F
LinkDB
KCF data

ATOM        26
            1   C8y C    23.3739  -16.5390
            2   C8y C    22.1610  -17.2388
            3   C8y C    23.3739  -15.1396
            4   N4y N    24.5867  -17.2388
            5   C8y C    20.9481  -16.5390
            6   O2x O    22.1610  -18.6382
            7   C8y C    24.5867  -14.4398
            8   C8x C    22.1610  -14.4398
            9   C8x C    25.7996  -16.5390
            10  C1y C    24.5867  -18.6382
            11  N1y N    19.7353  -17.2388
            12  C8y C    20.9481  -15.1396
            13  C1x C    23.3739  -19.3379
            14  C8y C    25.7996  -15.1396
            15  O5x O    24.5867  -13.0404
            16  C1a C    25.7996  -19.3379
            17  C1x C    18.5224  -16.5390
            18  C1x C    19.7353  -18.6382
            19  X   F    19.7353  -14.4398
            20  C6a C    27.0125  -14.4398
            21  C1x C    17.3095  -17.2388
            22  C1x C    18.5224  -19.3379
            23  O6a O    27.0125  -13.0404
            24  O6a O    28.2253  -15.1396
            25  N1y N    17.3095  -18.6382
            26  C1a C    16.0967  -19.3379
BOND        29
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15   10  16 1
            16   11  17 1
            17   11  18 1
            18   12  19 1
            19   14  20 1
            20   17  21 1
            21   18  22 1
            22   20  23 2
            23   20  24 1
            24   21  25 1
            25   25  26 1
            26    8  12 2
            27    9  14 2
            28   10  13 1
            29   22  25 1

» Japanese version   » Back

KEGG   DRUG: Ofloxacin hydrochloride
Entry
D08291                      Drug                                   

Name
Ofloxacin hydrochloride;
Tarivid (TN)
Formula
C18H20FN3O4. xHCl
Structure
Simcomp
Class
Antibacterial
 DG01550  Quinolone
  DG01549  Fluoroquinolone
Other
 DG01529  Topoisomerase inhibitor
  DG01528  Topoisomerase IV inhibitor
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Remark
ATC code: J01MA01 S01AE01 S02AA16
Chemical structure group: DG00616
Product (DG00616): D00453<JP/US>
Efficacy
Antibacterial, Nucleic acid biosynthesis inhibitor
Target
DNA gyrase [KO:K02469 K02470]
topoisomerase IV [KO:K02621 K02622]
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Structure map
map07014  Quinolones
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J01 ANTIBACTERIALS FOR SYSTEMIC USE
   J01M QUINOLONE ANTIBACTERIALS
    J01MA Fluoroquinolones
     J01MA01 Ofloxacin
      D08291  Ofloxacin hydrochloride
 S SENSORY ORGANS
  S01 OPHTHALMOLOGICALS
   S01A ANTIINFECTIVES
    S01AE Fluoroquinolones
     S01AE01 Ofloxacin
      D08291  Ofloxacin hydrochloride
  S02 OTOLOGICALS
   S02A ANTIINFECTIVES
    S02AA Antiinfectives
     S02AA16 Ofloxacin
      D08291  Ofloxacin hydrochloride
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D08291
Other DBs
CAS: 118120-51-7
PubChem: 96024978
ChEMBL: CHEMBL556371
LigandBox: D08291
LinkDB
KCF data

ATOM        27
            1   C8y C    25.4100  -18.2700
            2   C8y C    24.2200  -18.9700
            3   C8y C    25.4100  -16.8700
            4   N4y N    26.6000  -18.9700
            5   C8y C    22.9600  -18.2700
            6   O2x O    24.2200  -20.3700
            7   C8y C    26.6000  -16.1700
            8   C8x C    24.2200  -16.1700
            9   C8x C    27.8600  -18.2700
            10  C1y C    26.6000  -20.3700
            11  N1y N    21.7700  -18.9700
            12  C8y C    22.9600  -16.8700
            13  C1x C    25.4100  -21.0700
            14  C8y C    27.8600  -16.8700
            15  O5x O    26.6000  -14.7700
            16  C1a C    27.8600  -21.0700
            17  C1x C    20.5800  -18.2700
            18  C1x C    21.7700  -20.3700
            19  X   F    21.7700  -16.1700
            20  C6a C    29.0500  -16.1700
            21  C1x C    19.3200  -18.9700
            22  C1x C    20.5800  -21.0700
            23  O6a O    29.0500  -14.7700
            24  O6a O    30.2400  -16.8700
            25  N1y N    19.3200  -20.3700
            26  C1a C    18.1300  -21.0700
            27  X   Cl   33.5300  -20.3700
BOND        29
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15   10  16 1
            16   11  17 1
            17   11  18 1
            18   12  19 1
            19   14  20 1
            20   17  21 1
            21   18  22 1
            22   20  23 2
            23   20  24 1
            24   21  25 1
            25   25  26 1
            26    8  12 2
            27    9  14 2
            28   10  13 1
            29   22  25 1
BRACKET     1    31.9900  -21.1400   31.9900  -19.3900
            1    34.5800  -19.3900   34.5800  -21.1400
            1  x
 ORIGINAL  1   27
 REPEAT    1

» Japanese version   » Back

KEGG   DRUG: Nitrofurantoin
Entry
D00439                      Drug                                   

Name
Nitrofurantoin (JAN/USP/INN);
Furadantin (TN);
Macrobid (TN)
  Abbr
NIT
Product
NITROFURANTION MACROCRYSTALS (Lake Erie Medical DBA Quality Care Products LLC), NITROFURANTION MACROCRYSTALS (Proficient Rx LP), NITROFURANTION MACROCRYSTALS (Proficient Rx LP), NITROFURANTOIN MACROCRYSTALS (DIRECT RX), MACRODANTIN (Almatica Pharma), NITROFURANTOIN MACROCRYSTALS (Alvogen), NITROFURANTOIN MACROCRYSTALS (BluePoint Laboratories), NITROFURANTOIN MACROCRYSTALS (PD-Rx Pharmaceuticals), NITROFURANTOIN MACROCRYSTALS (PD-Rx Pharmaceuticals), NITROFURANTOIN MACROCRYSTALS (Preferred Pharmaceuticals), NITROFURANTOIN MONOHYDRATE MACROCRYSTALLINE (Direct_Rx), NITROFURANTOIN MONO (PharmPak), NITROFURANTOIN MONOHYDRATE/ MACROCRYSTALLINE (RedPharm Drug), NITROFURANTOIN MONOHYDRATE/ MACROCRYSTALLINE (A-S Medication Solutions), NITROFURANTOIN MONOHYDRATE/ MACROCRYSTALLINE (A-S Medication Solutions), NITROFURANTOIN MONOHYDRATE/ MACROCRYSTALLINE (A-S Medication Solutions), MACROBID (Almatica Pharma), NITROFURANTOIN MONOHYDRATE/ MACROCRYSTALLINE (Alvogen), NITROFURANTOIN MONOHYDRATE/MACROCRYSTALLINE (BluePoint Laboratories), NITROFURANTOIN MONOHYDRATE/ MACROCRYSTALLINE (Bryant Ranch Prepack), NITROFURANTOIN MONOHYDRATE/ MACROCRYSTALLINE (Denton Pharma), NITROFURANTOIN MONOHYDRATE/ MACROCRYSTALLINE (NuCare Pharmaceuticals), NITROFURANTOIN MONOHYDRATE/ MACROCRYSTALLINE (PD-Rx Pharmaceuticals), NITROFURANTOIN MONOHYDRATE/ MACROCRYSTALLINE (PD-Rx Pharmaceuticals), NITROFURANTOIN MONOHYDRATE/ MACROCRYSTALLINE (Preferred Pharmaceuticals), NITROFURANTOIN MONOHYDRATE/ MACROCRYSTALLINE (Proficient Rx LP), MACROBID (REMEDYREPACK), NITROFURANTOIN MONOHYDRATE/ MACROCRYSTALLINE (REMEDYREPACK), NITROFURANTOIN MONOHYDRATE/ MACROCRYSTALLINE (Unit Dose Services)
  Generic
NITROFURANTION (BluePoint Labortories), NITROFURANTION (Bryant Ranch Prepack), NITROFURANTION (DIRECT RX), NITROFURANTION (Denton Pharma), NITROFURANTION (Proficient Rx LP), NITROFURANTION (Sun Pharmaceutical Industries), NITROFURANTOIN (Actavis Pharma), NITROFURANTOIN (Actavis Pharma), NITROFURANTOIN (American Health Packaging), NITROFURANTOIN (Amneal Pharmaceuticals LLC), NITROFURANTOIN (Amneal Pharmaceuticals of New York LLC), NITROFURANTOIN (BluePoint Laboratories), NITROFURANTOIN (Bryant Ranch Prepack), NITROFURANTOIN (Lupin Pharmaceuticals), NITROFURANTOIN (Nostrum Laboratories), NITROFURANTOIN (Novel Laboratories), NITROFURANTOIN (NuCare Pharmaceuticals), NITROFURANTOIN (NuCare Pharmaceuticals), NITROFURANTOIN (Proficient Rx LP), NITROFURANTOIN (Proficient Rx LP), NITROFURANTOIN (Trigen Laboratories), NITROFURANTOIN (A-S Medication Solutions), NITROFURANTOIN (MONOHYDRATE/MACROCRYSTALS) (American Health Packaging), NITROFURANTOIN (MONOHYDRATE/MACROCRYSTALS) (Bryant Ranch Prepack), NITROFURANTOIN (Bryant Ranch Prepack), NITROFURANTOIN (MONOHYDRATE/MACROCRYSTALS) (Bryant Ranch Prepack), NITROFURANTOIN (MONOHYDRATE/MACROCRYSTALS) (Denton Pharma), NITROFURANTOIN (MONOHYDRATE/MACROCRYSTALS) (Eon Labs), NITROFURANTOIN (MONOHYDRATE/MACROCRYSTALS) (Northstar RxLLC), NITROFURANTOIN (MONOHYDRATE/MACROCRYSTALS) (NuCare Pharmaceuticals), NITROFURANTOIN (MONOHYDRATE/MACROCRYSTALS) (NuCare Pharmaceuticals), NITROFURANTOIN (MONOHYDRATE/MACROCRYSTALS) (NuCare Pharmaceuticals), NITROFURANTOIN (MONOHYDRATE/MACROCRYSTALS) (Preferred Pharmaceuticals), NITROFURANTOIN (MONOHYDRATE/MACROCRYSTALS) (Proficient Rx LP), NITROFURANTOIN (MONOHYDRATE/MACROCRYSTALS) (Quality Care Products), NITROFURANTOIN (MONOHYDRATE/MACROCRYSTALS) (REMEDYREPACK), NITROFURANTOIN (MONOHYDRATE/MACROCRYSTALS) (St. Mary's Medical Park Pharmacy), NITROFURANTOIN MACROCRYSTALS (Amneal Pharmaceuticals of New York LLC), NITROFURANTOIN MACROCRYSTALS (AvPAK), NITROFURANTOIN (Bryant Ranch Prepack), NITROFURANTOIN (Bryant Ranch Prepack), NITROFURANTOIN MACROCRYSTALS (Cadila Healthcare Limited), NITROFURANTOIN MACROCRYSTALS (Denton Pharma), NITROFURANTOIN MACROCRYSTALS (Major Pharmaceuticals), NITROFURANTOIN MACROCRYSTALS (Novel Laboratories), NITROFURANTOIN MACROCRYSTALS (NuCare Pharmaceuticals), NITROFURANTOIN MACROCRYSTALS (NuCare Pharmaceuticals), NITROFURANTOIN MACROCRYSTALS (Proficient Rx LP), NITROFURANTOIN MACROCRYSTALS (REMEDYREPACK), NITROFURANTOIN MACROCRYSTALS (Zydus Pharmaceuticals (USA)), NITROFURANTOIN MONOHYDRATE/MACROCRYSTALS (Mylan Pharmaceuticals), NITROFURANTOIN (A-S Medication Solutions), NITROFURANTOIN (Amneal Pharmaceuticals LLC), NITROFURANTOIN (AvKARE), NITROFURANTOIN (AvPAK), NITROFURANTOIN (Bryant Ranch Prepack), NITROFURANTOIN (Denton Pharma), NITROFURANTOIN (NuCare Pharmaceuticals), NITROFURANTOIN MONOHYDRATE/MACROCRYSTALS (NuCare Pharmaceuticals), NITROFURANTOIN (Preferred Pharmaceuticals), NITROFURANTOIN (Quality Care Products), NITROFURANTOIN (RedPharm Drug), NITROFURANTOIN (St. Mary's Medical Park Pharmacy)
Formula
C8H6N4O5
Exact mass
238.0338
Mol weight
238.157
Structure
Simcomp
Class
Antibacterial
 DG01552  Hydantoin type nitrofuran
Remark
Same as: C07268
ATC code: J01XE01
Product: D00439<US>
Efficacy
Antibacterial
  Disease
Uncomplicated urinary tract infection [DS:H01176]
Interaction
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J01 ANTIBACTERIALS FOR SYSTEMIC USE
   J01X OTHER ANTIBACTERIALS
    J01XE Nitrofuran derivatives
     J01XE01 Nitrofurantoin
      D00439  Nitrofurantoin (JAN/USP/INN) <US>
USP drug classification [BR:br08302]
 Antibacterials
  Antibacterials, Other
   Nitrofurantoin
    D00439  Nitrofurantoin (JAN/USP/INN)
Pharmacogenomic biomarkers [br08341.html]
 Polymorphisms and mutations affecting drug response
  D00439
Other DBs
CAS: 67-20-9
PubChem: 7847505
ChEBI: 71415
ChEMBL: CHEMBL572
DrugBank: DB00698
LigandBox: D00439
NIKKAJI: J1.410I
LinkDB
KCF data

ATOM        17
            1   N1x N    23.7300  -16.2400
            2   C5x C    23.3100  -14.9800
            3   C1x C    21.9800  -14.9800
            4   N1y N    21.5600  -16.2400
            5   C5x C    22.6100  -17.0800
            6   O5x O    22.6100  -18.4800
            7   O5x O    24.0800  -13.8600
            8   N2b N    20.3700  -16.9400
            9   C2b C    19.1800  -16.2400
            10  C8y C    17.9900  -16.9400
            11  O2x O    16.8700  -16.1000
            12  C8y C    15.7500  -16.9400
            13  C8x C    16.1700  -18.2700
            14  C8x C    17.5700  -18.2700
            15  N2b N    14.6300  -16.2400 #+
            16  O3a O    13.1600  -17.2200 #-
            17  O3a O    14.6300  -14.9100
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 2
            7     2   7 2
            8     8   9 2
            9     8   4 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   10  14 2
            16   12  15 1
            17   15  16 1
            18   15  17 2

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