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CHEBI:90686 - IC-87114

ChEBI IDCHEBI:90686
ChEBI NameIC-87114
Stars
DefinitionA member of the class of quinazolines that is quinazolin-4(3H)-one carrying (6-amino-9H-purin-9-yl)methyl, 2-methylphenyl and methyl substituents at positions 2, 3 and 5 respectively.
Last Modified25 February 2016
Submittermziehm
DownloadsMolfile
FormulaC22H19N7O
Net Charge0
Average Mass397.442
Monoisotopic Mass397.16511
SMILESCc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIInChI=1S/C22H19N7O/c1-13-6-3-4-9-16(13)29-17(27-15-8-5-7-14(2)18(15)22(29)30)10-28-12-26-19-20(23)24-11-25-21(19)28/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25)
InChIKeyGNWHRHGTIBRNSM-UHFFFAOYSA-N
Roles Classification
Biological Role:
EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor  An inhibitor of phosphatidylinositol 3-kinase, EC 2.7.1.137, a family of related enzymes capable of phosphorylating the 3 position hydroxy group of the inositol ring of a phosphatidylinositol.
ChEBI Ontology
Outgoing Relation(s)
IC-87114 (CHEBI:90686) has role EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor (CHEBI:50914)
IC-87114 (CHEBI:90686) is a 6-aminopurines (CHEBI:20706)
IC-87114 (CHEBI:90686) is a biaryl (CHEBI:64459)
IC-87114 (CHEBI:90686) is a quinazolines (CHEBI:38530)
IUPAC Name 
2-[(6-amino-9H-purin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one
Synonyms  Source
IC 87114ChemIDplus
IC87114ChEBI
Manual XrefsDatabases
IC8PDBeChem
LSM-5829LINCS
Registry NumbersSources
Reaxys:13928812Reaxys
CAS:371242-69-2ChemIDplus
Citations