LY3009120 (CHEBI:167662)

EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

We are looking for a new Chemistry curator to join the ChEBI team. Find out more about it here.

CHEBI:167662 - LY3009120

Default Structure

Take structure to advanced search

ChEBI ID	CHEBI:167662
ChEBI Name	LY3009120
Stars
Definition	A member of the class of pyridopyrimidines that is pyrido[2,3-d]pyrimidine substituted by methylamino, 5-{[(3,3-dimethylbutyl)carbamoyl]amino}-4-fluoro-2-methylphenyl, and methyl groups at positions 2, 6 and 7, respectively. It is a potent pan RAF inhibitor which inhibits BRAF^V600E, BRAF^WT and CRAF^WT (IC₅₀ = 5.8, 9.1 and 15 nM, respectively). It also inhibits RAF homo- and heterodimers and exhibits anti-cancer properties.
Last Modified	18 March 2021
Submitter	R. Stephan
Downloads	Molfile

Formula	C23H29FN6O
Net Charge	0
Average Mass	424.524
Monoisotopic Mass	424.23869
SMILES	CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1
InChI	InChI=1S/C23H29FN6O/c1-13-9-18(24)19(29-22(31)26-8-7-23(3,4)5)11-16(13)17-10-15-12-27-21(25-6)30-20(15)28-14(17)2/h9-12H,7-8H2,1-6H3,(H2,26,29,31)(H,25,27,28,30)
InChIKey	HHCBMISMPSAZBF-UHFFFAOYSA-N

Roles Classification

Chemical Role:	Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:	necroptosis inhibitor Any substance that inhibits the process of necroptosis (programmed form of necrosis) in organisms. 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) autophagy inducer Any compound that induces the process of autophagy (the self-digestion of one or more components of a cell through the action of enzymes originating within the same cell).
Application:	antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms.

ChEBI Ontology

Outgoing Relation(s)
	LY3009120 (CHEBI:167662) has role antineoplastic agent (CHEBI:35610)
	LY3009120 (CHEBI:167662) has role apoptosis inducer (CHEBI:68495)
	LY3009120 (CHEBI:167662) has role autophagy inducer (CHEBI:138880)
	LY3009120 (CHEBI:167662) has role B-Raf inhibitor (CHEBI:75047)
	LY3009120 (CHEBI:167662) has role necroptosis inhibitor (CHEBI:167704)
	LY3009120 (CHEBI:167662) is a aminotoluene (CHEBI:22531)
	LY3009120 (CHEBI:167662) is a aromatic amine (CHEBI:33860)
	LY3009120 (CHEBI:167662) is a biaryl (CHEBI:64459)
	LY3009120 (CHEBI:167662) is a monofluorobenzenes (CHEBI:83575)
	LY3009120 (CHEBI:167662) is a phenylureas (CHEBI:134043)
	LY3009120 (CHEBI:167662) is a pyridopyrimidine (CHEBI:38932)
	LY3009120 (CHEBI:167662) is a secondary amino compound (CHEBI:50995)

IUPAC Name
1-(3,3-dimethylbutyl)-3-{2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl}urea

Synonyms	Source
DP 4978	ChemIDplus
DP-4978	ChemIDplus
DP4978	ChEBI
N-(3,3-dimethylbutyl)-N'-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]urea	ChEBI
ly-3009120	ChEMBL
LY 3009120	ChemIDplus

Manual Xrefs	Databases
4Z5	PDBeChem

Registry Numbers	Sources
CAS:1454682-72-4	ChemIDplus

Citations