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CHEBI:167673 - TAK-632

ChEBI IDCHEBI:167673
ChEBI NameTAK-632
Stars
DefinitionA member of the class of benzothiazoles that is 1,3-benzothiazole substituted by (cyclopropanecarbonyl)amino, 4-fluoro-3-{2-[3-(trifluoromethyl)phenyl]acetamido}phenoxy, and cyano groups at positions 2, 6 and 7, respectively. It is a potent pan-RAF inhibitor with IC50 of 1.4, 2.4 and 8.3 nM for CRAF, BRAFV600E, BRAFWT, respectively.
Last Modified18 March 2021
SubmitterR. Stephan
DownloadsMolfile
FormulaC27H18F4N4O3S
Net Charge0
Average Mass554.525
Monoisotopic Mass554.10357
SMILESN#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIInChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)
InChIKeyOJFKUJDRGJSAQB-UHFFFAOYSA-N
Roles Classification
Biological Roles:
apoptosis inducer  Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
B-Raf inhibitor  A serine/threonine kinase inhibitor that specifically inhibits human mutant serine/threonine kinase (B-Raf)
necroptosis inhibitor  Any substance that inhibits the process of necroptosis (programmed form of necrosis) in organisms.
EC 2.7.11.26 (tau-protein kinase) inhibitor  An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of tau-protein kinase inhibitor (EC 2.7.11.26).
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
TAK-632 (CHEBI:167673) has role antineoplastic agent (CHEBI:35610)
TAK-632 (CHEBI:167673) has role apoptosis inducer (CHEBI:68495)
TAK-632 (CHEBI:167673) has role B-Raf inhibitor (CHEBI:75047)
TAK-632 (CHEBI:167673) has role EC 2.7.11.26 (tau-protein kinase) inhibitor (CHEBI:91092)
TAK-632 (CHEBI:167673) has role necroptosis inhibitor (CHEBI:167704)
TAK-632 (CHEBI:167673) is a (trifluoromethyl)benzenes (CHEBI:83565)
TAK-632 (CHEBI:167673) is a aromatic ether (CHEBI:35618)
TAK-632 (CHEBI:167673) is a benzothiazoles (CHEBI:37947)
TAK-632 (CHEBI:167673) is a cyclopropylcarboxamide (CHEBI:51456)
TAK-632 (CHEBI:167673) is a monofluorobenzenes (CHEBI:83575)
TAK-632 (CHEBI:167673) is a nitrile (CHEBI:18379)
TAK-632 (CHEBI:167673) is a secondary carboxamide (CHEBI:140325)
IUPAC Name 
N-[7-cyano-6-(4-fluoro-3-{2-[3-(trifluoromethyl)phenyl]acetamido}phenoxy)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
Synonyms  Source
TAK 632ChEBI
TAK632ChEBI
N-(7-cyano-6-(4-fluoro-3-(2-(3-(trifluoromethyl)phenyl)acetamido)phenoxy)benzo[d]thiazol-2-yl)cyclopropanecarboxamideChEBI
N-[5-[[7-cyano-2-[(cyclopropylcarbonyl)amino]-6-benzothiazolyl]oxy]-2-fluorophenyl]-3-(trifluoromethyl)-benzeneacetamideChEBI
Manual XrefsDatabases
1SUPDBeChem
Registry NumbersSources
CAS:1228591-30-7ChEBI
Citations