Vemurafenib information

vemurafenib
vemurafenib
Drug mechanism
	Crystallographic structure of B-Raf (rainbow colored, N-terminus = blue, C-terminus = red) complexed with vemurafenib (spheres, carbon = white, oxygen = red, nitrogen = blue, chlorine = green, fluorine = cyan, sulfur = yellow).
Therapeutic use	melanoma
Biological target	BRAF
Mechanism of action	protein kinase inhibitor
External links
PDB ligand id	032: PDBe, RCSB PDB
LIGPLOT	3og7

Vemurafenib
Clinical data
Pronunciation	/ˌvɛməˈræfənɪb/ VEM-ə-RAF-ə-nib
Trade names	Zelboraf
Other names	PLX4032, RG7204, PLX4720, RO5185426
AHFS/Drugs.com	Monograph
MedlinePlus	a612009
License data	EU EMA: by INN; US FDA: Vemurafenib;
Pregnancy; category	AU: D; ;
Routes of; administration	By mouth
ATC code	L01XE15 (WHO) ;
Legal status
Legal status	AU: S4 (Prescription only); CA: ℞-only; UK: POM (Prescription only); US: ℞-only;
Identifiers
	IUPAC name N-(3-{[5-(4-Chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide;
CAS Number	918504-65-1;
PubChem CID	42611257;
IUPHAR/BPS	5893;
DrugBank	DB08881;
ChemSpider	24747352 ;
UNII	207SMY3FQT;
KEGG	D09996 ;
ChEMBL	ChEMBL1229517;
PDB ligand	032 (PDBe, RCSB PDB);
CompTox Dashboard (EPA)	DTXSID50238710 ;
ECHA InfoCard	100.287.801
Chemical and physical data
Formula	C23H18ClF2N3O3S
Molar mass	489.92 g·mol−1
3D model (JSmol)	Interactive image;
	SMILES CCCS(=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4ccc(Cl)cc4;
	InChI InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28) ; Key:GPXBXXGIAQBQNI-UHFFFAOYSA-N ;
	(verify)

Vemurafenib (INN), sold under the brand name Zelboraf, is a medication used for the treatment of late-stage melanoma.^[2] It is an inhibitor of the B-Raf enzyme and was developed by Plexxikon.^[2]

^ ^a ^b "Australian Product Information: Zelboraf® (vemurafenib)". Roche Products Pty Limited. 25 March 2020.
^ ^a ^b ^c PDB: 3OG7; Bollag G, Hirth P, Tsai J, Zhang J, Ibrahim PN, Cho H, et al. (September 2010). "Clinical efficacy of a RAF inhibitor needs broad target blockade in BRAF-mutant melanoma". Nature. 467 (7315): 596–599. Bibcode:2010Natur.467..596B. doi:10.1038/nature09454. PMC 2948082. PMID 20823850.

[Zelboraf_PI-1] "Australian Product Information: Zelboraf® (vemurafenib)". Roche Products Pty Limited. 25 March 2020.

[pmid20823850-2] PDB: 3OG7; Bollag G, Hirth P, Tsai J, Zhang J, Ibrahim PN, Cho H, et al. (September 2010). "Clinical efficacy of a RAF inhibitor needs broad target blockade in BRAF-mutant melanoma". Nature. 467 (7315): 596–599. Bibcode:2010Natur.467..596B. doi:10.1038/nature09454. PMC 2948082. PMID 20823850.

Vemurafenib information

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Pronunciation	/ˌvɛməˈræfənɪb/ VEM-ə-RAF-ə-nib
Trade names	Zelboraf
Other names	PLX4032, RG7204, PLX4720, RO5185426
AHFS/Drugs.com	Monograph
MedlinePlus	a612009
License data	EU EMA: by INN US FDA: Vemurafenib
Pregnancy category	AU: D^[1]
Routes of administration	By mouth
ATC code	L01XE15 (WHO)
Legal status
Legal status	AU: S4 (Prescription only)^[1] CA: ℞-only UK: POM (Prescription only) US: ℞-only
Identifiers
IUPAC name N-(3-{[5-(4-Chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide
CAS Number	918504-65-1
PubChem CID	42611257
IUPHAR/BPS	5893
DrugBank	DB08881
ChemSpider	24747352^Y
UNII	207SMY3FQT
KEGG	D09996^Y
ChEMBL	ChEMBL1229517
PDB ligand	032 (PDBe, RCSB PDB)
CompTox Dashboard (EPA)	DTXSID50238710
ECHA InfoCard	100.287.801
Chemical and physical data
Formula	C₂₃H₁₈ClF₂N₃O₃S
Molar mass	489.92 g·mol⁻¹
3D model (JSmol)	Interactive image
SMILES CCCS(=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4ccc(Cl)cc4
InChI InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)^Y Key:GPXBXXGIAQBQNI-UHFFFAOYSA-N^Y
(verify)

vemurafenib
Drug mechanism
Crystallographic structure of B-Raf (rainbow colored, N-terminus = blue, C-terminus = red) complexed with vemurafenib (spheres, carbon = white, oxygen = red, nitrogen = blue, chlorine = green, fluorine = cyan, sulfur = yellow).^[2]
Therapeutic use	melanoma
Biological target	BRAF
Mechanism of action	protein kinase inhibitor
External links
PDB ligand id	032: PDBe, RCSB PDB
LIGPLOT	3og7