e-Drug3D

1528

VEMURAFENIB

INN
VEMURAFENIB

cas 918504-65-1

CLASS

ANTINEOPLASTIC AGENT
PROTEIN KINASE INHIBITOR
METASTATIC MELANOMA WITH BRAF-V600E MUTATION

ROUTE (list)

ORAL

ATC code

L01EC01

PK parameters

Cmax 126 MICROMOLAR (960 MILLIGRAM 15 DAYS)
VD 106 LITER
Cl 1.3 LITER / HOUR
PPB 99 PERCENT
t1/2 57 HOUR (960 MILLIGRAM)

Solubility

PRACTICALLY INSOLUBLE IN AQUEOUS MEDIA

Target

TARGET BRAF SERINE-THREONINE KINASE
CRAF
ARAF
SRMS
ACK1
MAP4K5
FGR

PDB
5HES (HUMAN LEUCINE ZIPPER- AND STERILE ALPHA MOTIF-CONTAINING KINASE (ZAK, MLT, HCCS-4, MRK, AZK, MLTK) IN COMPLEX WITH VEMURAFENIB)

Download experimental 3D coordinates of 032 with added hydrogens

Serine,threonine-protein kinase B-raf UNIPROT P15056 BRAF

Download SDF file

{3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4difluoro-phenyl}-amide

Formula:
C23H18ClF2N3O3S

Calculated chemical properties:

MW 489.92
NB_atoms 33
XLogP 5.54
PSA 87.75
NB_HD 2
NB_HA 6
fsp3 0.13
Lipinski(0=no;1=yes) 0

FDA
NDA 202429 (label) INN (VEMURAFENIB) ZELBORAF (HOFFMANN LA ROCHE) APPROVAL= AP YEAR= 2011 NEWMOLECULARENTITY