Name: IDH1 Inhibitor 3
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT212671468
Cas No:2171081-24-4
常用名:IDH1 Inhibitor 3
IUPAC:(2R)-1-(4-cyanopyridin-2-yl)-N-[(1S)-1-[(3,3-difluorocyclobutyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
IUPAC:(2R)-1-(4-cyanopyridin-2-yl)-N-[(1S)-1-[(3,3-difluorocyclobutyl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
InChI key:ZHLSGVQIUSXPCO-NJHZRGNWSA-N

分子式:C31H25F4N5O3
分子量:591.567
氢键供体数 (HBD):1
氢键受体数 (HBA):5
LogP:4.3296704
SMILES:Fc1cc(F)cc(c1)N(C(=O)[C@H]1CCC(=O)N1c1cc(ccn1)C#N)[C@]1(CCc2ccccc12)C(=O)NC1CC(F)(F)C1
SMILES:Fc1cc(F)cc(c1)N(C(=O)[C@H]1CCC(=O)N1c1cc(ccn1)C#N)[C@]1(CCc2ccccc12)C(=O)NC1CC(F)(F)C1

IDH1 Inhibitor 3 is a mutant isocitric dehydrogenase 1 (IDH1) inhibitor (IC50: 45 nM for IDH1R132H).

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