KEGG   DRUG: Docetaxel
Entry
D07866                      Drug                                   
Name
Docetaxel (JAN/INN);
Docetaxel (TN);
Taxotere (TN)
Product
DOCETAXEL (Accord Healthcare), DOCETAXEL (Hospira), DOCETAXEL (Hospira), DOCETAXEL (Sun Pharmaceutical Industries)
  Generic
DOCETAXEL (Alembic Pharmaceuticals Limited), DOCETAXEL (Alembic Pharmaceuticals), DOCETAXEL (Amneal Pharmaceuticals LLC), DOCETAXEL (AuroMedics Pharma LLC), DOCETAXEL (Gland Pharma Limited), DOCETAXEL (Ingenus Pharmaceuticals), DOCETAXEL (Mylan Institutional LLC), DOCETAXEL (Mylan Institutional LLC), DOCETAXEL (Sagent Pharmaceuticals), DOCETAXEL (Xiromed LLC), DOCETAXEL ANHYDROUS (Meitheal Pharmaceuticals)
Formula
C43H53NO14
Exact mass
807.3466
Mol weight
807.8792
Structure
Simcomp
Source
Taxus baccata [TAX:25629]
Class
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Remark
Same as: C11231
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
Other map
map04976  Bile secretion
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
      D07866  Docetaxel (JAN/INN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Antineoplastics, Other
   Docetaxel
    D07866  Docetaxel (JAN/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   424  Plant extract preparations
    4240  Plant extract preparations
     D07866  Docetaxel (JAN/INN)
Drug groups [BR:br08330]
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00694  Docetaxel
     D07866  Docetaxel
Target-based classification of drugs [BR:br08310]
 Not elsewhere classified
  Cellular process
   Cytoskeleton
    TUBB
     D07866  Docetaxel (JAN/INN) <JP/US>
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D07866
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D07866
Drug groups [BR:br08330]
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00694  Docetaxel
Other DBs
CAS: 114977-28-5
PubChem: 96024562
ChEBI: 4672
PDB-CCD: TXL[PDBj]
LigandBox: D07866
NIKKAJI: J314.049K
KCF data

ATOM        58
            1   C1y C    29.3300  -16.3100
            2   C1z C    30.4500  -16.9400
            3   C1y C    28.5600  -17.1500
            4   C1z C    29.3300  -14.9800
            5   C1y C    31.5700  -16.3100
            6   C1x C    31.6400  -17.6400
            7   O7a O    30.4500  -19.1800
            8   C1z C    26.1100  -17.1500
            9   O7a O    28.5600  -19.4600
            10  C5x C    27.7200  -13.9300
            11  C1y C    30.4500  -14.3500
            12  C1a C    29.0500  -13.7200
            13  O2x O    32.6200  -17.0100
            14  C1x C    31.5700  -14.9800
            15  C7a C    31.6400  -19.8800
            16  C1z C    26.1100  -15.8200
            17  C1x C    24.9900  -17.7800
            18  O1a O    26.1100  -18.3400
            19  C7a C    27.4400  -20.0900
            20  C1y C    24.9900  -13.9300
            21  O5x O    27.7200  -12.5300
            22  O1a O    30.4500  -13.0900
            23  C1a C    32.8300  -19.1800
            24  O6a O    31.6400  -21.2800
            25  C2y C    24.9900  -15.1900
            26  C1a C    27.1600  -14.8400
            27  C1a C    27.1600  -16.3100
            28  C1y C    23.8700  -17.1500
            29  C8y C    27.4400  -21.3500
            30  O6a O    26.3900  -19.3900
            31  O1a O    23.9400  -13.3000
            32  C2y C    23.8700  -15.8200
            33  O7a O    22.4700  -17.8500
            34  C1a C    22.8200  -14.9100
            35  C7a C    21.2800  -17.2200
            36  C1c C    20.1600  -17.8500
            37  O6a O    21.2800  -15.8900
            38  C1c C    19.0400  -17.2200
            39  O1a O    20.1600  -19.1800
            40  C8y C    17.8500  -17.8500
            41  N1b N    19.0400  -15.8900
            42  C8x C    16.7300  -17.2200
            43  C8x C    17.8500  -19.1800
            44  C7a C    17.8500  -15.1900
            45  C8x C    15.5400  -17.8500
            46  C8x C    16.7300  -19.8800
            47  O7a O    17.8500  -13.8600
            48  O6a O    16.7300  -15.8900
            49  C8x C    15.5400  -19.1800
            50  C1d C    16.6600  -13.2300
            51  C1a C    16.6600  -11.8300
            52  C1a C    15.4700  -13.8600
            53  C1a C    15.4700  -12.5300
            54  C8x C    26.2500  -21.9800
            55  C8x C    26.2500  -23.3800
            56  C8x C    27.4400  -24.0800
            57  C8x C    28.6300  -23.4500
            58  C8x C    28.6300  -22.0500
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

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