CHEBI:75045 - dabrafenib

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ChEBI Name dabrafenib
ChEBI ID CHEBI:75045
Definition An organofluorine compound and antineoplastic agent, used as its mesylate salt in treatment of metastatic melanoma.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C23H20F3N5O2S2
Net Charge 0
Average Mass 519.56200
Monoisotopic Mass 519.10105
InChI InChI=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)
InChIKey BFSMGDJOXZAERB-UHFFFAOYSA-N
SMILES CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(s1)-c1ccnc(N)n1
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): B-Raf inhibitor
A serine/threonine kinase inhibitor that specifically inhibits human mutant serine/threonine kinase (B-Raf)
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
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ChEBI Ontology
Outgoing 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 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
dabrafenib ChemIDplus
Manual Xrefs Databases
4801 DrugCentral
D10064 KEGG DRUG
Dabrafenib Wikipedia
LSM-6303 LINCS
WO2011047238 Patent
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Registry Numbers Types Sources
1195765-45-7 CAS Registry Number ChemIDplus
19689971 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
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Last Modified
22 February 2017