BGJ-398 (CHEBI:63451)

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CHEBI:63451 - BGJ-398

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ChEBI ID	CHEBI:63451
ChEBI Name	BGJ-398
Stars
Definition	A member of the class of phenylureas that is urea in which a hydrogen attached to one of the nitrogens is replaced by a 2,6-dichloro-3,5-dimethoxyphenyl group, while the hydrogens attached to the other nitrogen are replaced by a methyl group and a 6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl group. It is a potent and selective fibroblast growth factor receptor inhibitor.
Last Modified	26 November 2016
Submitter	Bijay
Downloads	Molfile

Formula	C26H31Cl2N7O3
Net Charge	0
Average Mass	560.486
Monoisotopic Mass	559.18654
SMILES	CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChI	InChI=1S/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31)
InChIKey	QADPYRIHXKWUSV-UHFFFAOYSA-N

Roles Classification

Chemical Role:	Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:	fibroblast growth factor receptor antagonist An antagonist at the fibroblast growth factor receptor.
Application:	antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms.

ChEBI Ontology

Outgoing Relation(s)
	BGJ-398 (CHEBI:63451) has role antineoplastic agent (CHEBI:35610)
	BGJ-398 (CHEBI:63451) has role fibroblast growth factor receptor antagonist (CHEBI:63457)
	BGJ-398 (CHEBI:63451) is a N-alkylpiperazine (CHEBI:46845)
	BGJ-398 (CHEBI:63451) is a N-arylpiperazine (CHEBI:46848)
	BGJ-398 (CHEBI:63451) is a aminopyrimidine (CHEBI:38338)
	BGJ-398 (CHEBI:63451) is a dichlorobenzene (CHEBI:23697)
	BGJ-398 (CHEBI:63451) is a phenylureas (CHEBI:134043)

IUPAC Name
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1-methylurea

Synonyms	Source
NVP-BGJ398	ChEBI
BGJ398	ChEBI

Manual Xrefs	Databases
LSM-1184	LINCS

Registry Numbers	Sources
Reaxys:12512466	Reaxys

Citations