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.
Supplier Information eMolecules:636962, ZINC000100044649
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Pitavastatin (usually as a calcium salt) is a member of the blood cholesterol lowering medication class of statins. Pitavastatin is an inhibitor of HMG-CoA reductase, the enzyme that catalyses the first step of cholesterol synthesis. It was patented in 1987 and approved for medical use in 2003. It is available in Japan, South Korea and in India. In the US, it received FDA approval in 2009. Kowa Pharmaceuticals, a subsidiary of Kowa Company, is the owner of the American patent to pitavastatin.
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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): 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(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 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 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
Last Modified
23 April 2020