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CHEBI:75048 - dabrafenib mesylate

ChEBI IDCHEBI:75048
ChEBI Namedabrafenib mesylate
Stars
DefinitionA methanesulfonate (mesylate) salt prepared from equimolar amounts of dabrafenib and methanesulfonic acid. Used for treatment of metastatic melanoma.
Last Modified31 July 2013
SubmitterSteve
DownloadsMolfile
FormulaC23H20F3N5O2S2.CH4O3S
Net Charge0
Average Mass615.681
Monoisotopic Mass615.08917
SMILESCC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1.CS(=O)(=O)O
InChIInChI=1S/C23H20F3N5O2S2.CH4O3S/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25;1-5(2,3)4/h4-11,31H,1-3H3,(H2,27,28,29);1H3,(H,2,3,4)
InChIKeyYKGMKSIHIVVYKY-UHFFFAOYSA-N
Wikipedia
Roles Classification
Biological Role:
B-Raf inhibitor  A serine/threonine kinase inhibitor that specifically inhibits human mutant serine/threonine kinase (B-Raf)
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
dabrafenib mesylate (CHEBI:75048) has part dabrafenib (CHEBI:75045)
dabrafenib mesylate (CHEBI:75048) has role antineoplastic agent (CHEBI:35610)
dabrafenib mesylate (CHEBI:75048) has role B-Raf inhibitor (CHEBI:75047)
dabrafenib mesylate (CHEBI:75048) is a methanesulfonate salt (CHEBI:38037)
IUPAC Name 
N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide methanesulfonate
Synonyms  Source
GSK 2118436ChemIDplus
GSK 2118436BChemIDplus
dabrafenib monomesylateChEBI
Brand Name  Source
TafinlarKEGG DRUG
Manual XrefsDatabases
D10104KEGG DRUG
WO2011047238Patent
DabrafenibWikipedia
Registry NumbersSources
Reaxys:19690182Reaxys
CAS:1195768-06-9KEGG DRUG
CAS:1195768-06-9ChemIDplus
Citations