TAK-580 (CHEBI:167672)

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CHEBI:167672 - TAK-580

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ChEBI ID	CHEBI:167672
ChEBI Name	TAK-580
Stars
Definition	A 1,3-thiazolecarboxamide that is 2-[(1R)-1-aminoethyl]-1,3-thiazole-5-carboxylic acid in which the carboxy group undergoes formal condensation with the amino group of 5-chloro-4-(trifluoromethyl)pyridin-2-amine and in which the amino group undergoes formal condensation with the carboxy group of 6-amino-5-chloropyrimidine-4-carboxylic acid. It is a pan-RAF kinase inhibitor which is currently in clinical development for the treatment of radiographically recurrent or progressive low-grade glioma in children and young adults.
Last Modified	16 March 2021
Submitter	R. Stephan
Downloads	Molfile

Formula	C17H12Cl2F3N7O2S
Net Charge	0
Average Mass	506.297
Monoisotopic Mass	505.01023
SMILES	C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChI	InChI=1S/C17H12Cl2F3N7O2S/c1-6(28-15(31)12-11(19)13(23)27-5-26-12)16-25-4-9(32-16)14(30)29-10-2-7(17(20,21)22)8(18)3-24-10/h2-6H,1H3,(H,28,31)(H2,23,26,27)(H,24,29,30)/t6-/m1/s1
InChIKey	VWMJHAFYPMOMGF-ZCFIWIBFSA-N

Roles Classification

Chemical Role:	Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
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)
Application:	antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms.

ChEBI Ontology

Outgoing Relation(s)
	TAK-580 (CHEBI:167672) has role antineoplastic agent (CHEBI:35610)
	TAK-580 (CHEBI:167672) has role apoptosis inducer (CHEBI:68495)
	TAK-580 (CHEBI:167672) has role B-Raf inhibitor (CHEBI:75047)
	TAK-580 (CHEBI:167672) is a 1,3-thiazolecarboxamide (CHEBI:48890)
	TAK-580 (CHEBI:167672) is a aminopyrimidine (CHEBI:38338)
	TAK-580 (CHEBI:167672) is a chloropyridine (CHEBI:39173)
	TAK-580 (CHEBI:167672) is a organofluorine compound (CHEBI:37143)
	TAK-580 (CHEBI:167672) is a pyrimidinecarboxamide (CHEBI:48438)
	TAK-580 (CHEBI:167672) is a secondary carboxamide (CHEBI:140325)

IUPAC Name
6-amino-5-chloro-N-[(1R)-1-(5-{[5-chloro-4-(trifluoromethyl)pyridin-2-yl]carbamoyl}-1,3-thiazol-2-yl)ethyl]pyrimidine-4-carboxamide

Synonyms	Source
BIIB-024	ChemIDplus
DAY101	SUBMITTER
2-[(1R)-1-[(6-amino-5-chloropyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxamide	IUPAC
MLN 2480	ChemIDplus
BIIB 024	ChemIDplus
AMG 2112819	ChemIDplus

Manual Xrefs	Databases
DB15266	DrugBank
28637796	ChemSpider
QOP	PDBeChem
LSM-45644	LINCS
US20090036419	Patent

Registry Numbers	Sources
CAS:1096708-71-2	ChemIDplus

Citations