NCT-501 (hydrochloride)

Aldehyde dehydrogenases (ALDHs) catalyze the NAD(P)+-dependent oxidation of aldehyde-containing substrates to the corresponding carboxylic acids. ALDH1A1 activity is elevated in certain stem cells and cancers. NCT-501 is a potent, reversible, theophylline-based inhibitor of ALDH1A1 (IC50 = 40 nM for the human form). It is selective for ALDH1A1 over other ALDH isozymes as well as other dehydrogenases. Pharmacokinetic studies indicate that NCT-501 has high bioavailability when delivered intraperitoneally, with rapid phase I modification in the liver.Formal Name: 8-[[4-(cyclopropylcarbonyl)-1-piperazinyl]methyl]-3,7-dihydro-1,3-dimethyl-7-(3-methylbutyl)-1H-purine-2,6-dione, monohydrochloride. CAS Number: 2080306-22-3. Molecular Formula: C21H32N6O3 . HCl. Formula Weight: 453.0. Purity: >98%. Formulation: (Request formulation change), A crystalline solid. Solubility: DMF: 30 mg/ml, DMSO: 30 mg/ml, Ethanol: 20 mg/ml, PBS (pH 7.2): 10 mg/ml. lambdamax: 277 nm. SMILES: CN1C(N(C)C2=C(N(CCC(C)C)C(CN3CCN(C(C4CC4)=O)CC3)=N2)C1=O)=O.Cl. InChi Code: InChI=1S/C21H32N6O3.ClH/c1-14(2)7-8-27-16(22-18-17(27)20(29)24(4)21(30)23(18)3)13-25-9-11-26(12-10-25)19(28)15-5-6-15,/h14-15H,5-13H2,1-4H3,1H. InChi Key: MQNBJYUQFQUJQZ-UHFFFAOYSA-N.