Mutant IDH1-IN-1

Mutant IDH1-IN-1 is a selective inhibitor of the cancer-associated enzyme mutant isocitrate dehydrogenase 1 (IDH1, Cay-14131) with IC50 values of 42, 4, and 80 nM for homozygous R132H and R132C mutant and heterozygous R132H wild-type enzymes, respectively, for converting alpha-ketoglutarate (alpha-KG) to 2-hydroxyglutaric acid (2-HG). It is selective for IDH1 mutant conversion of alpha-KG to 2-HG over homozygous wild-type enzyme conversion of isocitrate to alpha-KG (IC50 = 1,998 nM) and over IDH2 (IC50s = >10,000 nM). Mutant IDH1-IN-1 inhibits 2-HG production in vitro (IC50 = 81.5 nM in HEK293 cells expressing IDH1R132H). It allosterically binds to mutant IDH1 in a magnesium-dependent manner.Formal Name: N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-1H-benzimidazole-1-acetamide. CAS Number: 1355326-21-4. Molecular Formula: C30H31FN4O2. Formula Weight: 498.6. Purity: >98%. Formulation: (Request formulation change), A crystalline solid. Solubility: DMF: 30 mg/ml, DMSO: 20 mg/ml, Ethanol: 10 mg/ml. lambdamax: 247, 274, 282 nm. SMILES: FC1=CC(N(C(CN2C=NC3=C2C=CC=C3)=O)C(C4=C(C)C=CC=C4)C(NC5CCCCC5)=O)=CC=C1. InChi Code: InChI=1S/C30H31FN4O2/c1-21-10-5-6-15-25(21)29(30(37)33-23-12-3-2-4-13-23)35(24-14-9-11-22(31)18-24)28(36)19-34-20-32-26-16-7-8-17-27(26)34/h5-11,14-18,20,23,29H,2-4,12-13,19H2,1H3,(H,33,37). InChi Key: DXYIOARJXVTYJW-UHFFFAOYSA-N.