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CHEBI:71967 - BGT226 free base

Default Structure
ChEBI IDCHEBI:71967
ChEBI NameBGT226 free base
Stars
DefinitionAn imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 3-trifluoromethyl-4-(piperazin-1-yl)phenyl group and at position 8 by a 6-methoxypyridin-3-yl group. A dual PI3K/mTOR inhibitor.
Last Modified6 July 2016
SubmitterSteve
DownloadsMolfile
FormulaC28H25F3N6O2
Net Charge0
Average Mass534.542
Monoisotopic Mass534.19911
SMILESCOc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1
InChIInChI=1S/C28H25F3N6O2/c1-35-24-16-33-22-6-3-17(18-4-8-25(39-2)34-15-18)13-20(22)26(24)37(27(35)38)19-5-7-23(21(14-19)28(29,30)31)36-11-9-32-10-12-36/h3-8,13-16,32H,9-12H2,1-2H3
InChIKeyBMMXYEBLEBULND-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
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)
BGT226 free base (CHEBI:71967) has role antineoplastic agent (CHEBI:35610)
BGT226 free base (CHEBI:71967) has role EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor (CHEBI:50914)
BGT226 free base (CHEBI:71967) has role mTOR inhibitor (CHEBI:68481)
BGT226 free base (CHEBI:71967) is a N-arylpiperazine (CHEBI:46848)
BGT226 free base (CHEBI:71967) is a aromatic ether (CHEBI:35618)
BGT226 free base (CHEBI:71967) is a imidazoquinoline (CHEBI:38776)
BGT226 free base (CHEBI:71967) is a organofluorine compound (CHEBI:37143)
BGT226 free base (CHEBI:71967) is a pyridines (CHEBI:26421)
BGT226 free base (CHEBI:71967) is conjugate base of BGT226(1+) (CHEBI:71966)
Incoming Relation(s)
BGT226(1+) (CHEBI:71966) is conjugate acid of BGT226 free base (CHEBI:71967)
IUPAC Name 
8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one
Manual XrefsDatabases
LSM-6710LINCS
WO2006122806Patent
Registry NumbersSources
Reaxys:12748765Reaxys