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CHEBI:167661 - LY-2090314

ChEBI IDCHEBI:167661
ChEBI NameLY-2090314
Stars
DefinitionA member of the class of diazepinoindoles that is 1,2,3,4-tetrahydro[1,4]diazepino[6,7,1-hi]indole substituted by piperidin-1-ylcarbonyl, 4-(imidazo[1,2-a]pyridin-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl and fluoro groups at position 2, 7 and 9, respectively. It is a potent ATP-competitive inhibitor of glycogen synthase kinase-3 (GSK-3) with IC50 values of 1.5 nM and 0.9 nM for GSK-3α and GSK-3β. The drug is in clinical development for the treatment of advanced/metastatic cancer.
Last Modified18 March 2021
SubmitterR. Stephan
DownloadsMolfile
FormulaC28H25FN6O3
Net Charge0
Average Mass512.545
Monoisotopic Mass512.19722
SMILESO=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2
InChIInChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37)
InChIKeyHRJWTAWVFDCTGO-UHFFFAOYSA-N
Roles Classification
Biological Roles:
Wnt signalling activator  A substance that activates any of the Wnt signalling pathway, a group of signal transduction pathways made of proteins that pass signals from outside of a cell through cell surface receptors to the inside of the cell.
apoptosis inducer  Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
EC 2.7.11.26 (tau-protein kinase) inhibitor  An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of tau-protein kinase inhibitor (EC 2.7.11.26).
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
LY-2090314 (CHEBI:167661) has role antineoplastic agent (CHEBI:35610)
LY-2090314 (CHEBI:167661) has role apoptosis inducer (CHEBI:68495)
LY-2090314 (CHEBI:167661) has role EC 2.7.11.26 (tau-protein kinase) inhibitor (CHEBI:91092)
LY-2090314 (CHEBI:167661) has role Wnt signalling activator (CHEBI:131492)
LY-2090314 (CHEBI:167661) is a diazepinoindole (CHEBI:134605)
LY-2090314 (CHEBI:167661) is a imidazopyridine (CHEBI:46908)
LY-2090314 (CHEBI:167661) is a maleimides (CHEBI:55417)
LY-2090314 (CHEBI:167661) is a monofluorobenzenes (CHEBI:83575)
LY-2090314 (CHEBI:167661) is a piperidinecarboxamide (CHEBI:48592)
LY-2090314 (CHEBI:167661) is a ureas (CHEBI:47857)
IUPAC Name 
3-[9-fluoro-2-(piperidin-1-ylcarbonyl)-1,2,3,4-tetrahydro[1,4]diazepino[6,7,1-hi]indol-7-yl]-4-(imidazo[1,2-a]pyridin-3-yl)-1H-pyrrole-2,5-dione
Synonyms  Source
LY 2090314ChemIDplus
LY2090314ChEBI
3-[9-fluoro-1,2,3,4-tetrahydro-2-(1-piperidinylcarbonyl)pyrrolo[3,2,1-jk][1,4]benzodiazepin-7-yl]-4-imidazo[1,2-a]pyridin-3-yl-1H-pyrrole-2,5-dioneChEBI
Manual XrefsDatabases
DB11913DrugBank
LSM-45915LINCS
8204956ChemSpider
Registry NumbersSources
CAS:603288-22-8ChemIDplus
Citations