KEGG   DRUG: Docetaxel
Entry
D02165                      Drug                                   
Name
Docetaxel (USP);
Docetaxel hydrate (JP18);
Docetaxel trihydrate;
Taxotere (TN)
Product
DOCETAXEL (Actavis Pharma), DOCETAXEL (Baxter Healthcare Corporation), DOCETAXEL (Hospira), DOCETAXEL (Hospira), DOCETAXEL (Hospira), DOCETAXEL (Sandoz), DOCIVYX (Avyxa Pharma)
  Generic
DOCETAXEL (Armas Pharmaceuticals), DOCETAXEL (Armas Pharmaceuticals), DOCETAXEL (Armas Pharmaceuticals), DOCETAXEL (Dr. Reddy's Laboratories), DOCETAXEL (Dr. Reddy's Laboratories), DOCETAXEL (Heritage Pharmaceuticals Inc. d/b/a Avet Pharmaceuticals), DOCETAXEL (Hikma Pharmaceuticals USA), DOCETAXEL (Jiangsu Hengrui Pharmaceuticals), DOCETAXEL (Mylan Institutional LLC), DOCETAXEL (Sagent Pharmaceuticals), DOCETAXEL (Sanofi-Aventis U.S. LLC)
Formula
C43H53NO14. 3H2O
Exact mass
861.3783
Mol weight
861.92
Structure
Simcomp
Source
Taxus baccata [TAX:25629]
Class
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Remark
Therapeutic category: 4240
ATC code: L01CD02
Chemical structure group: DG00694
Product (DG00694): D07866<JP/US> D02165<JP/US>
Efficacy
Antineoplastic, Tubulin depolymerization inhibitor
  Disease
Breast cancer [DS:H00031]
Non-small cell lung cancer [DS:H00014]
Prostate cancer [DS:H00024]
Gastric adenocarcinoma [DS:H00018]
Head and neck cancer [DS:H02420]
Comment
Taxane derivative
Target
TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
  Pathway
hsa04540  Gap junction
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Structure map
map07042  Antineoplastics - agents from natural products
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01C PLANT ALKALOIDS AND OTHER NATURAL PRODUCTS
    L01CD Taxanes
     L01CD02 Docetaxel
      D02165  Docetaxel (USP) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Antineoplastics, Other
   Antineoplastics, Miscellaneous
    Docetaxel
     D02165  Docetaxel (USP)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   424  Plant extract preparations
    4240  Plant extract preparations
     D02165  Docetaxel (USP); Docetaxel hydrate (JP18)
Drug groups [BR:br08330]
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00694  Docetaxel
     D02165  Docetaxel
Target-based classification of drugs [BR:br08310]
 Not elsewhere classified
  Cellular process
   Cytoskeleton
    TUBB
     D02165  Docetaxel (USP) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D02165  Docetaxel hydrate
  D02165  Docetaxel injection
  D02165  Docetaxel for injection
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D02165
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D02165
Drug groups [BR:br08330]
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00694  Docetaxel
Other DBs
CAS: 148408-66-6
PubChem: 7849226
ChEBI: 59809
LigandBox: D02165
NIKKAJI: J1.641.058F
LinkDB
KCF data

ATOM        61
            1   C1y C    32.5742  -13.7808
            2   C1z C    33.6910  -14.4208
            3   C1y C    31.7651  -14.6598
            4   C1z C    32.5742  -12.4833
            5   C1y C    34.8147  -13.7808
            6   C1x C    34.8615  -15.1657
            7   O7a O    33.6795  -16.7333
            8   C1z C    29.2634  -14.6424
            9   O7a O    31.7828  -17.0106
            10  C5x C    30.8758  -11.4004
            11  C1y C    33.6910  -11.8433
            12  C1a C    32.2419  -11.1918
            13  O2x O    35.9026  -14.5198
            14  C1x C    34.8147  -12.4833
            15  C7a C    34.8907  -17.4372
            16  C1z C    29.2634  -13.3449
            17  C1x C    28.1397  -15.2940
            18  O1a O    29.2458  -15.9047
            19  C7a C    30.6542  -17.6390
            20  C1y C    28.1456  -11.4061
            21  O5x O    30.8921   -9.9875
            22  O1a O    33.6968  -10.5459
            23  C1a C    36.1065  -16.7564
            24  O6a O    34.8790  -18.8398
            25  C2y C    28.1397  -12.7048
            26  C1a C    30.3453  -12.3493
            27  C1a C    30.3397  -13.8451
            28  C1y C    27.0229  -14.6424
            29  C8y C    30.6367  -18.9363
            30  O6a O    29.5423  -16.9756
            31  O1a O    27.0287  -10.7547
            32  C2y C    27.0229  -13.3449
            33  O7a O    25.5388  -15.3814
            34  C1a C    25.9062  -12.4257
            35  C7a C    24.3811  -14.7122
            36  C1c C    23.2119  -15.3874
            37  O6a O    24.3811  -13.3683
            38  C1c C    22.0416  -14.7122
            39  O1a O    23.2119  -16.7313
            40  C8y C    20.8780  -15.3874
            41  N1b N    22.0416  -13.3683
            42  C8x C    19.7089  -14.7122
            43  C8x C    20.8780  -16.7313
            44  C7a C    20.8723  -12.6990
            45  C8x C    18.5384  -15.3874
            46  C8x C    19.7089  -17.4122
            47  O7a O    20.8723  -11.3548
            48  O6a O    19.7089  -13.3683
            49  C8x C    18.5384  -16.7313
            50  C1d C    19.6786  -10.6644
            51  C1a C    19.6786   -9.2840
            52  C1a C    18.4780  -11.3548
            53  C1a C    18.4683   -9.9687
            54  C8x C    29.4189  -19.6179
            55  C8x C    29.4002  -21.0177
            56  C8x C    30.6031  -21.7339
            57  C8x C    31.8209  -21.0524
            58  C8x C    31.8397  -19.6525
            59  O0  O    24.2860  -20.1298
            60  O0  O    24.2860  -20.1298
            61  O0  O    24.2860  -20.1298
BOND        63
            1     2   7 1 #Down
            2     3   8 1
            3     3   9 1 #Down
            4     4  10 1
            5     4  11 1
            6     4  12 1 #Up
            7     5  13 1 #Up
            8     5  14 1
            9     7  15 1
            10    8  16 1
            11    8  17 1
            12    8  18 1 #Up
            13    9  19 1
            14   10  20 1
            15   10  21 2
            16   11  22 1 #Up
            17   15  23 1
            18   15  24 2
            19   16  25 1
            20   16  26 1
            21   16  27 1
            22   17  28 1
            23   19  29 1
            24   19  30 2
            25   20  31 1 #Up
            26   25  32 2
            27   28  33 1 #Down
            28   32  34 1
            29   33  35 1
            30   35  36 1
            31   35  37 2
            32   36  38 1
            33   36  39 1 #Down
            34   38  40 1
            35   38  41 1 #Down
            36   40  42 2
            37   40  43 1
            38   41  44 1
            39   42  45 1
            40   43  46 2
            41   44  47 1
            42   44  48 2
            43   45  49 2
            44    6  13 1
            45   11  14 1
            46   20  25 1
            47   28  32 1
            48   46  49 1
            49   47  50 1
            50    1   2 1
            51   50  51 1
            52    1   3 1
            53   50  52 1
            54    1   4 1
            55   50  53 1
            56    2   5 1
            57    2   6 1 #Up
            58   29  54 2
            59   54  55 1
            60   55  56 2
            61   56  57 1
            62   57  58 2
            63   29  58 1
BRACKET     1    22.6800  -21.0700   22.6800  -19.1800
            1    24.7100  -19.1800   24.7100  -21.0700
            1  3
 ORIGINAL  1   60
 REPEAT    1   61  62

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