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CHEBI:82701 - idelalisib

ChEBI IDCHEBI:82701
ChEBI Nameidelalisib
Stars
DefinitionA member of the class of quinazolines that is 5-fluoro-3-phenylquinazolin-4-one in which the hydrogen at position 2 is replaced by a (1S)-1-(3H-purin-6-ylamino)propyl group. used for for the treatment of refractory indolent non-Hodgkin's lymphoma and relapsed chronic lymphocytic leukemia.
Last Modified22 February 2017
Submittertmorrison
DownloadsMolfile
FormulaC22H18FN7O
Net Charge0
Average Mass415.432
Monoisotopic Mass415.15569
SMILESCC[C@H](Nc1ncnc2ncnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1
InChIKeyIFSDAJWBUCMOAH-HNNXBMFYSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
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.
apoptosis inducer  Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
idelalisib (CHEBI:82701) has role antineoplastic agent (CHEBI:35610)
idelalisib (CHEBI:82701) has role apoptosis inducer (CHEBI:68495)
idelalisib (CHEBI:82701) has role EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor (CHEBI:50914)
idelalisib (CHEBI:82701) is a aromatic amine (CHEBI:33860)
idelalisib (CHEBI:82701) is a organofluorine compound (CHEBI:37143)
idelalisib (CHEBI:82701) is a purines (CHEBI:26401)
idelalisib (CHEBI:82701) is a quinazolines (CHEBI:38530)
idelalisib (CHEBI:82701) is a secondary amino compound (CHEBI:50995)
IUPAC Name 
5-fluoro-3-phenyl-2-[(1S)-1-(3H-purin-6-ylamino)propyl]quinazolin-4(3H)-one
Synonyms  Source
GS-1101ChemIDplus
CAL-101ChemIDplus
5-Fluoro-3-phenyl-2-((S)-1-(9H-purin-6-ylamino)-propyl)-3H-quinazolin-4-oneChemIDplus
Brand Name  Source
ZYDELIGChEBI
Manual XrefsDatabases
IdelalisibWikipedia
LSM-1205LINCS
4878DrugCentral
Registry NumbersSources
Reaxys:12464214Reaxys
CAS:870281-82-6ChemIDplus
Citations