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CHEBI:167662 - LY3009120

ChEBI IDCHEBI:167662
ChEBI NameLY3009120
Stars
DefinitionA 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 BRAFV600E, BRAFWT and CRAFWT (IC50 = 5.8, 9.1 and 15 nM, respectively). It also inhibits RAF homo- and heterodimers and exhibits anti-cancer properties.
Last Modified18 March 2021
SubmitterR. Stephan
DownloadsMolfile
FormulaC23H29FN6O
Net Charge0
Average Mass424.524
Monoisotopic Mass424.23869
SMILESCNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1
InChIInChI=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)
InChIKeyHHCBMISMPSAZBF-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
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).
apoptosis inducer  Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
necroptosis inhibitor  Any substance that inhibits the process of necroptosis (programmed form of necrosis) in organisms.
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 4978ChemIDplus
DP-4978ChemIDplus
DP4978ChEBI
N-(3,3-dimethylbutyl)-N'-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]ureaChEBI
LY 3009120ChemIDplus
LY-3009120ChemIDplus
Manual XrefsDatabases
4Z5PDBeChem
Registry NumbersSources
CAS:1454682-72-4ChemIDplus
Citations