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CHEBI:75045 - dabrafenib

ChEBI IDCHEBI:75045
ChEBI Namedabrafenib
Stars
DefinitionAn organofluorine compound and antineoplastic agent, used as its mesylate salt in treatment of metastatic melanoma.
Last Modified23 April 2020
SubmitterSteve
DownloadsMolfile
FormulaC23H20F3N5O2S2
Net Charge0
Average Mass519.574
Monoisotopic Mass519.10105
SMILESCC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1
InChIInChI=1S/C23H20F3N5O2S2/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/h4-11,31H,1-3H3,(H2,27,28,29)
InChIKeyBFSMGDJOXZAERB-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
anticoronaviral agent  Any antiviral agent which inhibits the activity of coronaviruses.
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 (CHEBI:75045) has role anticoronaviral agent (CHEBI:149553)
dabrafenib (CHEBI:75045) has role antineoplastic agent (CHEBI:35610)
dabrafenib (CHEBI:75045) has role B-Raf inhibitor (CHEBI:75047)
dabrafenib (CHEBI:75045) is a 1,3-thiazoles (CHEBI:38418)
dabrafenib (CHEBI:75045) is a aminopyrimidine (CHEBI:38338)
dabrafenib (CHEBI:75045) is a organofluorine compound (CHEBI:37143)
dabrafenib (CHEBI:75045) is a sulfonamide (CHEBI:35358)
Incoming Relation(s)
dabrafenib mesylate (CHEBI:75048) has part dabrafenib (CHEBI:75045)
IUPAC Name 
N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide
INN  Source
dabrafenibChemIDplus
Manual XrefsDatabases
D10064KEGG DRUG
WO2011047238Patent
DabrafenibWikipedia
LSM-6303LINCS
4801DrugCentral
Registry NumbersSources
Reaxys:19689971Reaxys
CAS:1195765-45-7ChemIDplus
Citations