KEGG   DRUG: Vemurafenib
Entry
D09996                      Drug                                   
Name
Vemurafenib (JAN/USAN/INN);
Zelboraf (TN)
Product
ZELBORAF (Genentech)
Formula
C23H18ClF2N3O3S
Exact mass
489.0725
Mol weight
489.92
Structure
Class
Antineoplastic
 DG03159  BRAF inhibitor
Metabolizing enzyme inhibitor
 DG01634  CYP1A2 inhibitor
 DG01643  CYP2C9 inhibitor
Metabolizing enzyme inducer
 DG02853  CYP3A/CYP3A4 inducer
  DG01635  CYP3A4 inducer
Transporter inhibitor
 DG01622  ABCB1 inhibitor
Remark
Therapeutic category: 4291
ATC code: L01EC01
Product: D09996<JP/US>
Efficacy
Antineoplastic, BRAF kinase inhibitor
  Disease
Melanoma (BRAF mutation positive) [DS:H00038]
Erdheim-Chester disease (BRAF mutation positive) [DS:H02425]
Target
BRAF* [HSA_VAR:673v1] [HSA:673] [KO:K04365]
  Pathway
hsa04010  MAPK signaling pathway
hsa04012  ErbB signaling pathway
hsa05200  Pathways in cancer
hsa05218  Melanoma
  Network
nt06268  Melanoma
Interaction
CYP inhibition: CYP1A2 [HSA:1544], CYP2C9 [HSA:1559]
CYP induction: CYP3A4 [HSA:1576]
Transporter inhibition: ABCB1 [HSA:5243]
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01E PROTEIN KINASE INHIBITORS
    L01EC B-Raf serine-threonine kinase (BRAF) inhibitors
     L01EC01 Vemurafenib
      D09996  Vemurafenib (JAN/USAN/INN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Multitargeted Kinase Inhibitors, BRAF
    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)
Drug groups [BR:br08330]
 Antineoplastic
  DG03159  BRAF inhibitor
   D09996  Vemurafenib
 Metabolizing enzyme inhibitor
  DG01634  CYP1A2 inhibitor
   D09996  Vemurafenib
  DG01643  CYP2C9 inhibitor
   D09996  Vemurafenib
 Metabolizing enzyme inducer
  DG02853  CYP3A/CYP3A4 inducer
   DG01635  CYP3A4 inducer
    D09996  Vemurafenib
 Transporter inhibitor
  DG01622  ABCB1 inhibitor
   D09996  Vemurafenib
Drug classes [BR:br08332]
 Antineoplastic
  DG03159  BRAF inhibitor
   D09996  Vemurafenib
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Serine/threonine kinases
   TKL group
    BRAF* [HSA_VAR:673v1]
     D09996  Vemurafenib (JAN/USAN/INN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  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
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D09996
 Drug transporters
  D09996
Pharmacogenomic biomarkers [br08341.html]
 Somatic variations in targeted cancer therapies
  D09996
Other DBs
CAS: 918504-65-1
PubChem: 135626717
ChEBI: 63637
PDB-CCD: 032[PDBj]
LigandBox: D09996
LinkDB
KCF data

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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