KEGG   COMPOUND: C02538
Entry
C02538                      Compound                               
Name
Estrone 3-sulfate
Formula
C18H22O5S
Exact mass
350.1188
Mol weight
350.43
Structure
Reaction
R02350 R03980
Pathway
map00140  Steroid hormone biosynthesis
map01100  Metabolic pathways
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
LIPIDMAPS: LMST02010043
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
352.45
Structure
Reaction
R00535
Pathway
map00140  Steroid hormone biosynthesis
map04976  Bile secretion
Enzyme
2.8.2.15
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: 166844 4866
LIPIDMAPS: LMST05020005
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
527.52
Structure
Simcomp
Source
Streptomyces peucetius [TAX:1950], Streptomyces coeruleorubidus [TAX:116188]
Class
Antineoplastic
 DG01682  Anthracycline antineoplastic
 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<JP/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)
Drug groups [BR:br08330]
 Antineoplastic
  DG01682  Anthracycline antineoplastic
   DG00697  Daunorubicin
    D07776  Daunorubicin
  DG01529  Topoisomerase inhibitor
   DG01527  Topoisomerase II inhibitor
    DG00697  Daunorubicin
     D07776  Daunorubicin
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP2
     D07776  Daunorubicin (INN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01682  Anthracycline antineoplastic
   DG00697  Daunorubicin
  DG01529  Topoisomerase inhibitor
   DG01527  Topoisomerase II inhibitor
    DG00697  Daunorubicin
Other DBs
CAS: 20830-81-3
PubChem: 96024474
ChEBI: 41977
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 (JP18/USP);
Cerubidine (TN)
Product
DAUNORUBICIN HYDROCHLORIDE (Hikma Pharmaceuticals USA)
  Generic
DAUNORUBICIN HYDROCHLORIDE (Hisun Pharmaceuticals USA), DAUNORUBICIN HYDROCHLORIDE (Hisun Pharmaceuticals USA)
Formula
C27H29NO10. HCl
Exact mass
563.1558
Mol weight
563.98
Structure
Simcomp
Class
Antineoplastic
 DG01682  Anthracycline antineoplastic
 DG01529  Topoisomerase inhibitor
  DG01527  Topoisomerase II inhibitor
Remark
Therapeutic category: 4235
ATC code: L01DB02
Chemical structure group: DG00697
Product (DG00697): D01264<JP/US>
Product (mixture): D11390<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 (JP18/USP) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Daunorubicin
    D01264  Daunorubicin hydrochloride (JP18/USP)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   423  Antibiotics
    4235  Anthracycline antibiotics
     D01264  Daunorubicin hydrochloride (JP18/USP)
Drug groups [BR:br08330]
 Antineoplastic
  DG01682  Anthracycline antineoplastic
   DG00697  Daunorubicin
    D01264  Daunorubicin hydrochloride
  DG01529  Topoisomerase inhibitor
   DG01527  Topoisomerase II inhibitor
    DG00697  Daunorubicin
     D01264  Daunorubicin hydrochloride
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP2
     D01264  Daunorubicin hydrochloride (JP18/USP) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D01264  Daunorubicin hydrochloride
Drug groups [BR:br08330]
 Antineoplastic
  DG01682  Anthracycline antineoplastic
   DG00697  Daunorubicin
  DG01529  Topoisomerase inhibitor
   DG01527  Topoisomerase II inhibitor
    DG00697  Daunorubicin
Other DBs
CAS: 23541-50-6
PubChem: 7848327
ChEBI: 31456
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
543.52
Structure
Simcomp
Source
Streptomyces peucetius [TAX:1950]
Class
Antineoplastic
 DG01682  Anthracycline antineoplastic
 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)
Drug groups [BR:br08330]
 Antineoplastic
  DG01682  Anthracycline antineoplastic
   DG00696  Doxorubicin
    D03899  Doxorubicin
  DG01529  Topoisomerase inhibitor
   DG01527  Topoisomerase II inhibitor
    DG00696  Doxorubicin
     D03899  Doxorubicin
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP2
     D03899  Doxorubicin (USAN/INN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01682  Anthracycline antineoplastic
   DG00696  Doxorubicin
  DG01529  Topoisomerase inhibitor
   DG01527  Topoisomerase II inhibitor
    DG00696  Doxorubicin
Other DBs
CAS: 23214-92-8
PubChem: 17397983
ChEBI: 28748
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 (JP18/USP);
Adriacin (TN);
Adriamycin (TN);
Doxil (TN);
Rubex (TN)
Product
DOXIL (Baxter Healthcare Corporation), DOXORUBICIN HYDROCHLORIDE (Pfizer Laboratories Div Pfizer), DOXORUBICIN HYDROCHLORIDE (Pfizer Laboratories Div Pfizer)
  Generic
ADRIAMYCIN (Hikma Pharmaceuticals USA), ADRIAMYCIN (Hikma Pharmaceuticals USA), ADRIAMYCIN (Hikma Pharmaceuticals USA), DOXORUBICIN HYDROCHLORIDE (Actavis Pharma), DOXORUBICIN HYDROCHLORIDE (Amneal Pharmaceuticals LLC), DOXORUBICIN HYDROCHLORIDE (BluePoint Laboratories), DOXORUBICIN HYDROCHLORIDE (BluePoint Laboratories), DOXORUBICIN HYDROCHLORIDE (Dr. Reddy's Laboratories), DOXORUBICIN HYDROCHLORIDE (Dr. Reddy's Laboratories), DOXORUBICIN HYDROCHLORIDE (Fresenius Kabi USA), DOXORUBICIN HYDROCHLORIDE (Gland Pharma Limited), DOXORUBICIN HYDROCHLORIDE (Hikma Pharmaceuticals USA), DOXORUBICIN HYDROCHLORIDE (Hikma Pharmaceuticals USA), DOXORUBICIN HYDROCHLORIDE (Hikma Pharmaceuticals USA), DOXORUBICIN HYDROCHLORIDE (Lupin Pharmaceuticals), DOXORUBICIN HYDROCHLORIDE (Mylan Institutional LLC), DOXORUBICIN HYDROCHLORIDE (NorthStar RxLLC), DOXORUBICIN HYDROCHLORIDE (NorthStar RxLLC), DOXORUBICIN HYDROCHLORIDE (Northstar RxLLC), DOXORUBICIN HYDROCHLORIDE (Sagent Pharmaceuticals), DOXORUBICIN HYDROCHLORIDE (Sun Pharmaceutical Industries), DOXORUBICIN HYDROCHLORIDE (Sun Pharmaceutical Industries), DOXORUBICIN HYDROCHLORIDE (Zydus Lifesciences Limited), DOXORUBICIN HYDROCHLORIDE (Zydus Pharmaceuticals USA), DOXORUBICIN HYDROCHLORIDE LIPOSOME (Baxter Healthcare Corporation)
Formula
C27H29NO11. HCl
Exact mass
579.1507
Mol weight
579.98
Structure
Simcomp
Source
Streptomyces peucetius [TAX:1950]
Class
Antineoplastic
 DG01682  Anthracycline antineoplastic
 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 (JP18/USP) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Doxorubicin
    D01275  Doxorubicin hydrochloride (JP18/USP)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   423  Antibiotics
    4235  Anthracycline antibiotics
     D01275  Doxorubicin hydrochloride (JP18/USP)
Drug groups [BR:br08330]
 Antineoplastic
  DG01682  Anthracycline antineoplastic
   DG00696  Doxorubicin
    D01275  Doxorubicin hydrochloride
  DG01529  Topoisomerase inhibitor
   DG01527  Topoisomerase II inhibitor
    DG00696  Doxorubicin
     D01275  Doxorubicin hydrochloride
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP2
     D01275  Doxorubicin hydrochloride (JP18/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
Drug groups [BR:br08330]
 Antineoplastic
  DG01682  Anthracycline antineoplastic
   DG00696  Doxorubicin
  DG01529  Topoisomerase inhibitor
   DG01527  Topoisomerase II inhibitor
    DG00696  Doxorubicin
Other DBs
CAS: 25316-40-9
PubChem: 7848338
ChEBI: 31522
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
543.52
Structure
Simcomp
Source
Streptomyces peucetius [TAX:1950]
Class
Antineoplastic
 DG01682  Anthracycline antineoplastic
 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)
Drug groups [BR:br08330]
 Antineoplastic
  DG01682  Anthracycline antineoplastic
   DG00698  Epirubicin
    D07901  Epirubicin
  DG01529  Topoisomerase inhibitor
   DG01527  Topoisomerase II inhibitor
    DG00698  Epirubicin
     D07901  Epirubicin
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP2
     D07901  Epirubicin (INN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01682  Anthracycline antineoplastic
   DG00698  Epirubicin
  DG01529  Topoisomerase inhibitor
   DG01527  Topoisomerase II inhibitor
    DG00698  Epirubicin
Other DBs
CAS: 56420-45-2
PubChem: 96024597
ChEBI: 47898
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 (JP18/USP);
EPI;
Ellence (TN)
Product
ELLENCE (Pharmacia & Upjohn Company LLC)
  Generic
EPIRUBICIN HYDROCHLORIDE (Hikma Pharmaceuticals USA)
Formula
C27H29NO11. HCl
Exact mass
579.1507
Mol weight
579.98
Structure
Simcomp
Class
Antineoplastic
 DG01682  Anthracycline antineoplastic
 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 (JP18/USP) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Epirubicin
    D02214  Epirubicin hydrochloride (JP18/USP)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   423  Antibiotics
    4235  Anthracycline antibiotics
     D02214  Epirubicin hydrochloride (JP18/USP)
Drug groups [BR:br08330]
 Antineoplastic
  DG01682  Anthracycline antineoplastic
   DG00698  Epirubicin
    D02214  Epirubicin hydrochloride
  DG01529  Topoisomerase inhibitor
   DG01527  Topoisomerase II inhibitor
    DG00698  Epirubicin
     D02214  Epirubicin hydrochloride
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP2
     D02214  Epirubicin hydrochloride (JP18/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
Drug groups [BR:br08330]
 Antineoplastic
  DG01682  Anthracycline antineoplastic
   DG00698  Epirubicin
  DG01529  Topoisomerase inhibitor
   DG01527  Topoisomerase II inhibitor
    DG00698  Epirubicin
Other DBs
CAS: 56390-09-1
PubChem: 7849274
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
444.48
Structure
Simcomp
Class
Antineoplastic
 DG01727  Anthraquinone antineoplastic
 DG01529  Topoisomerase inhibitor
  DG01527  Topoisomerase II inhibitor
Transporter substrate
 DG02861  ABCC2 substrate
 DG01913  ABCG2 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)
Drug groups [BR:br08330]
 Antineoplastic
  DG01727  Anthraquinone antineoplastic
   DG00701  Mitoxantrone
    D08224  Mitoxantrone
  DG01529  Topoisomerase inhibitor
   DG01527  Topoisomerase II inhibitor
    DG00701  Mitoxantrone
     D08224  Mitoxantrone
 Transporter substrate
  DG02861  ABCC2 substrate
   DG00701  Mitoxantrone
    D08224  Mitoxantrone
  DG01913  ABCG2 substrate
   DG00701  Mitoxantrone
    D08224  Mitoxantrone
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
Drug groups [BR:br08330]
 Antineoplastic
  DG01727  Anthraquinone antineoplastic
   DG00701  Mitoxantrone
  DG01529  Topoisomerase inhibitor
   DG01527  Topoisomerase II inhibitor
    DG00701  Mitoxantrone
 Transporter substrate
  DG02861  ABCC2 substrate
   DG00701  Mitoxantrone
  DG01913  ABCG2 substrate
   DG00701  Mitoxantrone
Other DBs
CAS: 65271-80-9
PubChem: 96024912
ChEBI: 50729
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
MITOXANTRONE (Fresenius Kabi USA), MITOXANTRONE (Hospira)
Formula
C22H28N4O6. 2HCl
Exact mass
516.1542
Mol weight
517.40
Structure
Simcomp
Class
Antineoplastic
 DG01727  Anthraquinone antineoplastic
 DG01529  Topoisomerase inhibitor
  DG01527  Topoisomerase II inhibitor
Transporter substrate
 DG02861  ABCC2 substrate
 DG01913  ABCG2 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)
Drug groups [BR:br08330]
 Antineoplastic
  DG01727  Anthraquinone antineoplastic
   DG00701  Mitoxantrone
    D02166  Mitoxantrone hydrochloride
  DG01529  Topoisomerase inhibitor
   DG01527  Topoisomerase II inhibitor
    DG00701  Mitoxantrone
     D02166  Mitoxantrone hydrochloride
 Transporter substrate
  DG02861  ABCC2 substrate
   DG00701  Mitoxantrone
    D02166  Mitoxantrone hydrochloride
  DG01913  ABCG2 substrate
   DG00701  Mitoxantrone
    D02166  Mitoxantrone hydrochloride
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
Drug groups [BR:br08330]
 Antineoplastic
  DG01727  Anthraquinone antineoplastic
   DG00701  Mitoxantrone
  DG01529  Topoisomerase inhibitor
   DG01527  Topoisomerase II inhibitor
    DG00701  Mitoxantrone
 Transporter substrate
  DG02861  ABCC2 substrate
   DG00701  Mitoxantrone
  DG01913  ABCG2 substrate
   DG00701  Mitoxantrone
Other DBs
CAS: 70476-82-3
PubChem: 7849227
ChEBI: 50727
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

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