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CHEBI:233361 - GSK864

Default Structure
ChEBI IDCHEBI:233361
ChEBI NameGSK864
Stars
DefinitionGSK864 is an isocitrate dehydrogenase 1 (IDH1) mutant inhibitor; inhibits IDH1 mutants R132C, R132H, and R132G with IC50 values of 8.8, 15.2 and 16.6 nM.
Submitterlbonaobra
DownloadsMolfile
FormulaC30H31FN6O4
Net Charge0
Average Mass558.614
Monoisotopic Mass558.23908
SMILESCOc1c(C)cc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2cccn2)C[C@]3(C)C(N)=O)cc1C
InChIInChI=1S/C30H31FN6O4/c1-17-12-21(13-18(2)25(17)41-4)34-27(38)24-22-15-36(28(39)23-6-5-11-33-23)16-30(3,29(32)40)26(22)37(35-24)14-19-7-9-20(31)10-8-19/h5-13,33H,14-16H2,1-4H3,(H2,32,40)(H,34,38)/t30-/m0/s1
InChIKeyDUCNNEYLFOQFSW-PMERELPUSA-N
ChEBI Ontology
Outgoing Relation(s)
GSK864 (CHEBI:233361) is a organic molecular entity (CHEBI:50860)
Synonyms  Source
1816331-66-4SUBMITTER
(S)-1-(4-fluorobenzyl)-N3-(4-methoxy-3,5-dimethylphenyl)-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3,7-dicarboxamideSUBMITTER
Registry NumbersSources
CAS:1816331-66-4SUBMITTER