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CHEBI:71967 - BGT226 free base

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:
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.
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.
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
WO2006122806Patent
LSM-6710LINCS
Registry NumbersSources
Reaxys:12748765Reaxys