KEGG   DRUG: VemurafenibHelp
Entry
D09996                      Drug                                   

Name
Vemurafenib (JAN/USAN/INN);
Zelboraf (TN)
Product
Formula
C23H18ClF2N3O3S
Exact mass
489.0725
Mol weight
489.9221
Structure
Mol fileKCF fileDB search
Class
Cyp inhibitor
 DG01634  CYP1A2 inhibitor
 DG01643  CYP2C9 inhibitor
Cyp inducer
 DG01635  CYP3A4 inducer
 DG01897  CYP3A5 inducer
Transporter inhibitor
 DG01622  ABCB1 (P-GP) inhibitor
Unclassified
 DG02853  CYP3A inducer
  DG01635  CYP3A4 inducer
Remark
Therapeutic category: 4291
ATC code: L01XE15
Product: D09996<JP/US>
Efficacy
Antineoplastic, BRAF kinase inhibitor
  Disease
Melanoma (BRAF mutation positive) [DS:H00038]
Target
BRAF [HSA_VAR:673v1] [HSA:673] [KO:K04365]
  Network
N10007  Kinase inhibitor to BRAF mutation
  Pathway
hsa05200  Pathways in cancer
hsa05218  Melanoma
Interaction
CYP induction: CYP3A4 [HSA:1576]
CYP inhibition: CYP1A2 [HSA:1544], CYP2C9 [HSA:1559]
Transporter inhibition: ABCB1 [HSA:5243]
Drug interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XE Protein kinase inhibitors
     L01XE15 Vemurafenib
      D09996  Vemurafenib (JAN/USAN/INN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Vemurafenib
    D09996  Vemurafenib (JAN/USAN/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   429  Miscellaneous
    4291  Other Antitumors
     D09996  Vemurafenib (JAN/USAN/INN)
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Serine/threonine kinases
   RAF family
    BRAF [HSA_VAR:673v1]
     D09996  Vemurafenib (JAN/USAN/INN) <JP/US>
Antineoplastics [br08340.html]
 D09996
New drug approvals in the USA [br08319.html]
 New Molecular Entity and New Therapeutic Biological Product Approvals
  D09996
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D09996
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D09996
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D09996
Pharmacogenomic biomarkers in FDA drug labels [br08341.html]
 Companion diagnostics
  D09996
BRITE hierarchy
Other DBs
CAS: 918504-65-1
PubChem: 135626717
ChEBI: 63637
ChEMBL: CHEMBL1229517
PDB-CCD: 032[PDBj]
LigandBox: D09996
KCF data Show

ATOM        33
            1   C8x C    14.3500  -17.7100
            2   C8y C    14.3500  -19.1100
            3   C8x C    15.5624  -19.8100
            4   C8x C    16.7749  -19.1100
            5   C8y C    16.7749  -17.7100
            6   C8x C    15.5624  -17.0100
            7   X   Cl   13.1376  -19.8100
            8   C8y C    18.0060  -16.9990
            9   C8x C    19.2112  -17.6947
            10  C8y C    20.4235  -16.9946
            11  C8y C    20.4235  -15.5946
            12  N5x N    19.2183  -14.8989
            13  C8x C    18.0059  -15.5990
            14  C8y C    21.7551  -17.4271
            15  C8x C    22.5779  -16.2945
            16  N4x N    21.7549  -15.1619
            17  C5a C    21.7551  -18.8271
            18  O5a O    20.5527  -19.5214
            19  C8y C    22.9799  -19.5343
            20  C8y C    22.9799  -20.9299
            21  C8y C    24.1923  -21.6299
            22  C8x C    25.4047  -20.9300
            23  C8x C    25.4048  -19.5344
            24  C8y C    24.1924  -18.8344
            25  X   F    24.1924  -17.4303
            26  X   F    21.7525  -21.6385
            27  N1b N    24.1922  -23.0297
            28  S4a S    25.4254  -23.7420
            29  C1b C    26.6314  -23.0458
            30  C1b C    27.8134  -23.7284
            31  C1a C    29.0075  -23.0389
            32  O3c O    24.4355  -24.7319
            33  O3c O    26.4154  -24.7319
BOND        36
            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     2   7 1
            8     5   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   10  14 1
            16   14  15 2
            17   15  16 1
            18   11  16 1
            19   14  17 1
            20   17  18 2
            21   17  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   24  25 1
            29   20  26 1
            30   21  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   28  32 2
            36   28  33 2

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