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
 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

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KEGG   DRUG: Doxorubicin hydrochloride
Entry
D01275                      Drug                                   
Name
Doxorubicin hydrochloride (JP18/USP);
Adriacin (TN);
Adriamycin (TN);
Doxil (TN);
Rubex (TN)
Product
  Generic
Formula
C27H29NO11. HCl
Exact mass
579.1507
Mol weight
579.9802
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>
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

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