CHEBI:90686 - IC-87114

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ChEBI Name IC-87114
ChEBI ID CHEBI:90686
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Matthias Ziehm
Supplier Information
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Formula C22H19N7O
Net Charge 0
Average Mass 397.433
Monoisotopic Mass 397.165
InChI InChI=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)
InChIKey GNWHRHGTIBRNSM-UHFFFAOYSA-N
SMILES N1(C(C=2C(=CC=CC2C)N=C1CN3C4=C(C(N)=NC=N4)N=C3)=O)C5=C(C)C=CC=C5
Roles Classification
Biological Role(s): 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.
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ChEBI Ontology
Outgoing 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 Sources
IC 87114 ChemIDplus
IC87114 ChEBI
Manual Xrefs Databases
IC8 PDBeChem
LSM-5829 LINCS
View more database links
Registry Numbers Types Sources
13928812 Reaxys Registry Number Reaxys
371242-69-2 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
20081827 PubMed citation Europe PMC
25972311 PubMed citation Europe PMC
Last Modified
25 February 2016