KEGG   DRUG: Vinorelbine tartrate
Entry
D01935                      Drug                                   

Name
Vinorelbine tartrate (USP);
Vinorelbine ditartrate (JAN);
KW 2307;
Navelbine (TN)
Product
  Generic
Formula
C45H54N4O8. (C4H6O6)2
Exact mass
1078.427
Mol weight
1079.1059
Structure
Class
Antineoplastic
 DG01965  Antineoplastic, vinca alkaloid
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Remark
Therapeutic category: 4240
ATC code: L01CA04
Chemical structure group: DG00692
Product (DG00692): D01935<JP/US>
Efficacy
Antineoplastic, Tubulin polymerization inhibitor
  Disease
Non-small cell lung cancer [DS:H00014]
Comment
Semisynthetic vinblastine derivative
Target
  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
    L01CA Vinca alkaloids and analogues
     L01CA04 Vinorelbine
      D01935  Vinorelbine tartrate (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
     D01935  Vinorelbine tartrate (USP); Vinorelbine ditartrate (JAN)
Target-based classification of drugs [BR:br08310]
 Not elsewhere classified
  Cellular process
   Cytoskeleton
    TUBB
     D01935  Vinorelbine tartrate (USP) <JP/US>
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D01935
Other DBs
CAS: 125317-39-7
PubChem: 7848997
ChEBI: 32296
DrugBank: DB00361
LigandBox: D01935
NIKKAJI: J533.816F
LinkDB
KCF data

ATOM        77
            1   O6a O    21.2046  -10.0318
            2   C6a C    22.4151   -9.3310
            3   C1c C    23.6256  -10.0318
            4   C1c C    24.8360   -9.3310
            5   C6a C    26.0465  -10.0318
            6   O6a O    27.2570   -9.3310
            7   O6a O    22.4151   -7.9294
            8   O1a O    23.6256  -11.4334
            9   O1a O    24.8360   -7.9294
            10  O6a O    26.0465  -11.4334
            11  C1z C     7.4200  -11.4800
            12  C8y C     6.3000  -10.7100
            13  C1x C     8.6800  -10.7100
            14  C7a C     7.0700  -12.7400
            15  C8y C     6.3000   -9.3100
            16  N4x N     5.1800  -11.3400
            17  C1y C     8.6800   -9.4500
            18  O7a O     5.6000  -13.2300
            19  O6a O     7.9100  -13.7900
            20  C8y C     3.9900   -9.3100
            21  C8y C     3.9900  -10.7100
            22  C1x C     7.5600   -8.8200
            23  C1a C     4.7600  -14.6300
            24  C8x C     2.8000   -8.6800
            25  C8x C     2.8000  -11.3400
            26  N1y N     7.5600   -7.5600
            27  C8x C     1.7500   -9.3100
            28  C8x C     1.7500  -10.7100
            29  C1x C     8.6800   -6.7900
            30  C2y C     9.8000   -7.4200
            31  C2x C     9.8000   -8.6100
            32  C1b C    11.0600   -6.7200
            33  C1a C    12.2500   -7.4200
            34  C1x C     6.3000   -7.9100
            35  C1z C    14.9800  -13.6500
            36  C1y C    16.1000  -12.9500
            37  C1y C    14.9800  -14.9100
            38  C1x C    14.1400  -12.5300
            39  C1z C    17.2200  -13.6500
            40  N1y N    16.1000  -11.6200
            41  C1z C    16.1000  -15.6100
            42  N1y N    13.8600  -15.6100
            43  C8y C    12.7400  -14.9100
            44  C1x C    14.7700  -11.6200
            45  C1y C    17.2200  -14.9100
            46  C2x C    18.4100  -12.9500
            47  C1b C    18.3400  -14.2800
            48  C1x C    17.2200  -10.9900
            49  C7a C    17.0100  -16.7300
            50  O1a O    15.6100  -17.5000
            51  C1a C    13.8600  -16.9400
            52  O7a O    20.5800  -16.2400
            53  C2x C    18.4100  -11.6200
            54  C1a C    19.4600  -13.6500
            55  O7a O    17.0100  -18.0600
            56  O6a O    18.3400  -16.2400
            57  C1a C    18.2000  -18.7600
            58  C1a C    23.0300  -16.2400
            59  C7a C    21.7700  -15.5400
            60  O6a O    21.7700  -14.1400
            61  C8y C    12.7400  -13.6500
            62  C8x C    11.6200  -13.0200
            63  C8x C    11.6200  -15.6100
            64  C8y C    10.5000  -13.6500
            65  C8y C    10.5000  -14.9800
            66  O2a O     9.3800  -15.6100
            67  C1a C     8.2600  -14.9800
            68  O6a O    21.2046  -10.0318
            69  C6a C    22.4151   -9.3310
            70  C1c C    23.6256  -10.0318
            71  C1c C    24.8360   -9.3310
            72  C6a C    26.0465  -10.0318
            73  O6a O    27.2570   -9.3310
            74  O6a O    26.0465  -11.4334
            75  O1a O    24.8360   -7.9294
            76  O1a O    23.6256  -11.4334
            77  O6a O    22.4151   -7.9294
BOND        83
            1    11  12 1
            2    11  13 1
            3    11  14 1 #Up
            4    12  15 2
            5    12  16 1
            6    13  17 1
            7    14  18 1
            8    14  19 2
            9    15  20 1
            10   16  21 1
            11   17  22 1
            12   17  31 1
            13   18  23 1
            14   20  24 1
            15   21  25 1
            16   26  22 1
            17   24  27 2
            18   25  28 2
            19   26  29 1
            20   20  21 2
            21   30  29 1
            22   27  28 1
            23   30  31 2
            24   30  32 1
            25   32  33 1
            26   15  34 1
            27   26  34 1 #Up
            28   35  36 1
            29   35  37 1
            30   35  38 1 #Up
            31   36  39 1
            32   36  40 1
            33   37  41 1
            34   37  42 1
            35   38  44 1
            36   39  45 1
            37   39  46 1
            38   39  47 1 #Down
            39   40  48 1
            40   41  49 1 #Down
            41   41  50 1 #Up
            42   42  51 1
            43   45  52 1 #Up
            44   46  53 2
            45   47  54 1
            46   49  55 1
            47   40  44 1
            48   41  45 1
            49   42  43 1
            50   48  53 1
            51   49  56 2
            52   55  57 1
            53   58  59 1
            54   52  59 1
            55   59  60 2
            56   61  62 1
            57   43  63 1
            58   62  64 2
            59   63  65 2
            60   65  66 1
            61   66  67 1
            62   64  65 1
            63   61  35 1
            64   61  43 2
            65   11  64 1 #Down
            66    1   2 1
            67    2   3 1
            68    3   4 1
            69    4   5 1
            70    5   6 1
            71    2   7 2
            72    3   8 1 #Up
            73    4   9 1 #Up
            74    5  10 2
            75   68  69 1
            76   69  70 1
            77   70  71 1
            78   71  72 1
            79   72  73 1
            80   69  77 2
            81   70  76 1 #Up
            82   71  75 1 #Up
            83   72  74 2
BRACKET     1    19.8800  -12.1800   19.8800   -7.0000
            1    28.7000   -7.0000   28.7000  -12.1800
            1  2
 ORIGINAL  1    1   2   3   4   5   6  10   9   8   7
 REPEAT    1   70  71  72  73  74  75  76  77  78  79

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KEGG   DRUG: Vinorelbine
Entry
D08680                      Drug                                   

Name
Vinorelbine (INN);
Navelbine (TN)
Formula
C45H54N4O8
Exact mass
778.3942
Mol weight
778.9323
Structure
Simcomp
Class
Antineoplastic
 DG01965  Antineoplastic, vinca alkaloid
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Remark
ATC code: L01CA04
Chemical structure group: DG00692
Product (DG00692): D01935<JP/US>
Efficacy
Antineoplastic, Tubulin polymerization inhibitor
Comment
Semisynthetic vinblastine derivative
Target
  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
    L01CA Vinca alkaloids and analogues
     L01CA04 Vinorelbine
      D08680  Vinorelbine (INN)
Target-based classification of drugs [BR:br08310]
 Not elsewhere classified
  Cellular process
   Cytoskeleton
    TUBB
     D08680  Vinorelbine (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D08680
Other DBs
CAS: 71486-22-1
PubChem: 96025363
ChEBI: 480999
ChEMBL: CHEMBL553025
DrugBank: DB00361
LigandBox: D08680
NIKKAJI: J328.171J
LinkDB
KCF data

ATOM        57
            1   C1z C    27.0900  -27.5100
            2   C8y C    25.9700  -26.7400
            3   C1x C    28.3500  -26.7400
            4   C7a C    26.7400  -28.7700
            5   C8y C    25.9700  -25.3400
            6   N4x N    24.8500  -27.3700
            7   C1y C    28.3500  -25.4800
            8   O7a O    25.2700  -29.2600
            9   O6a O    27.5800  -29.8200
            10  C8y C    23.6600  -25.3400
            11  C8y C    23.6600  -26.7400
            12  C1x C    27.2300  -24.8500
            13  C1a C    24.4300  -30.6600
            14  C8x C    22.4700  -24.7100
            15  C8x C    22.4700  -27.3700
            16  N1y N    27.2300  -23.5900
            17  C8x C    21.4200  -25.3400
            18  C8x C    21.4200  -26.7400
            19  C1x C    28.3500  -22.8200
            20  C2y C    29.4700  -23.4500
            21  C2x C    29.4700  -24.6400
            22  C1b C    30.7300  -22.7500
            23  C1a C    31.9200  -23.4500
            24  C1x C    25.9700  -23.9400
            25  C1z C    34.6500  -29.6800
            26  C1y C    35.7700  -28.9800
            27  C1y C    34.6500  -30.9400
            28  C1x C    33.8100  -28.5600
            29  C1z C    36.8900  -29.6800
            30  N1y N    35.7700  -27.6500
            31  C1z C    35.7700  -31.6400
            32  N1y N    33.5300  -31.6400
            33  C8y C    32.4100  -30.9400
            34  C1x C    34.4400  -27.6500
            35  C1y C    36.8900  -30.9400
            36  C2x C    38.0800  -28.9800
            37  C1b C    38.0100  -30.3100
            38  C1x C    36.8900  -27.0200
            39  C7a C    36.6800  -32.7600
            40  O1a O    35.2800  -33.5300
            41  C1a C    33.5300  -32.9700
            42  O7a O    40.2500  -32.2700
            43  C2x C    38.0800  -27.6500
            44  C1a C    39.1300  -29.6800
            45  O7a O    36.6800  -34.0900
            46  O6a O    38.0100  -32.2700
            47  C1a C    37.8700  -34.7900
            48  C1a C    42.7000  -32.2700
            49  C7a C    41.4400  -31.5700
            50  O6a O    41.4400  -30.1700
            51  C8y C    32.4100  -29.6800
            52  C8x C    31.2900  -29.0500
            53  C8x C    31.2900  -31.6400
            54  C8y C    30.1700  -29.6800
            55  C8y C    30.1700  -31.0100
            56  O2a O    29.0500  -31.6400
            57  C1a C    27.9300  -31.0100
BOND        65
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  21 1
            13    8  13 1
            14   10  14 1
            15   11  15 1
            16   16  12 1
            17   14  17 2
            18   15  18 2
            19   16  19 1
            20   10  11 2
            21   20  19 1
            22   17  18 1
            23   20  21 2
            24   20  22 1
            25   22  23 1
            26    5  24 1
            27   16  24 1 #Up
            28   25  26 1
            29   25  27 1
            30   25  28 1 #Up
            31   26  29 1
            32   26  30 1
            33   27  31 1
            34   27  32 1
            35   28  34 1
            36   29  35 1
            37   29  36 1
            38   29  37 1 #Down
            39   30  38 1
            40   31  39 1 #Down
            41   31  40 1 #Up
            42   32  41 1
            43   35  42 1 #Up
            44   36  43 2
            45   37  44 1
            46   39  45 1
            47   30  34 1
            48   31  35 1
            49   32  33 1
            50   38  43 1
            51   39  46 2
            52   45  47 1
            53   48  49 1
            54   42  49 1
            55   49  50 2
            56   51  52 1
            57   33  53 1
            58   52  54 2
            59   53  55 2
            60   55  56 1
            61   56  57 1
            62   54  55 1
            63   51  25 1
            64   51  33 2
            65    1  54 1 #Down

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