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CHEBI:71952 - dactolisib

Default Structure
ChEBI IDCHEBI:71952
ChEBI Namedactolisib
Stars
DefinitionAn imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 4-(1-cyanoisopropyl)phenyl group and at position 8 by a quinolin-3-yl group. A dual PI3K/mTOR inhibitor used in cancer treatment.
Last Modified25 February 2016
SubmitterBijay
DownloadsMolfile
FormulaC30H23N5O
Net Charge0
Average Mass469.548
Monoisotopic Mass469.19026
SMILESCn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIInChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
InChIKeyJOGKUKXHTYWRGZ-UHFFFAOYSA-N
Roles Classification
Biological Roles:
mTOR inhibitor  A protein kinase inhibitor of the mammalian target of rapamycin (mTOR), a protein that regulates cell growth, cell proliferation, cell motility, cell survival, protein synthesis and transcription. mTOR inhibitors are used to prevent transplant rejection and in treatment of cancer.
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.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
dactolisib (CHEBI:71952) has role antineoplastic agent (CHEBI:35610)
dactolisib (CHEBI:71952) has role EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor (CHEBI:50914)
dactolisib (CHEBI:71952) has role mTOR inhibitor (CHEBI:68481)
dactolisib (CHEBI:71952) is a imidazoquinoline (CHEBI:38776)
dactolisib (CHEBI:71952) is a nitrile (CHEBI:18379)
dactolisib (CHEBI:71952) is a quinolines (CHEBI:26513)
dactolisib (CHEBI:71952) is a ring assembly (CHEBI:36820)
dactolisib (CHEBI:71952) is a ureas (CHEBI:47857)
IUPAC Name 
2-methyl-2-{4-[3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydro-1H-imidazo[4,5-c]quinolin-1-yl]phenyl}propanenitrile
Synonyms  Source
BEZ 235ChemIDplus
BEZ-235ChemIDplus
BEZ235SUBMITTER
NVP BEZ235ChemIDplus
NVP-BEZ 235ChemIDplus
NVP-BEZ235SUBMITTER
Manual XrefsDatabases
LSM-4255LINCS
WO2006122806Patent
WO2008064093Patent
Registry NumbersSources
Reaxys:12748665Reaxys
CAS:915019-65-7ChemIDplus
Citations