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MedKoo CAT#: 407129
CAS#: 1802088-50-1
Description: NCT-501 is a potent ALDH1A1 inhibitor. Aldehyde dehydrogenases (ALDHs) metabolize reactive aldehydes and possess important physiological and toxicological functions in areas such as CNS, metabolic disorders, and cancers. Increased ALDH (e.g., ALDH1A1) gene expression and catalytic activity are vital biomarkers in a number of malignancies and cancer stem cells, highlighting the need for the identification and development of small molecule ALDH inhibitors.
MedKoo Cat#: 407129
Name: NCT-501
CAS#: 1802088-50-1
Chemical Formula: C21H32N6O3
Exact Mass: 416.25359
Molecular Weight: 416.53
Elemental Analysis: C, 60.56; H, 7.74; N, 20.18; O, 11.52
Synonym: NCT-501; NCT501; NCT 501.
IUPAC/Chemical Name: 8-((4-(cyclopropanecarbonyl)piperazin-1-yl)methyl)-7-isopentyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
InChi Key: FSXIBBYWVGWQJL-UHFFFAOYSA-N
InChi Code: InChI=1S/C21H32N6O3/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
SMILES Code: O=C(C(N(CCC(C)C)C(CN1CCN(C(C2CC2)=O)CC1)=N3)=C3N4C)N(C)C4=O
1: Yang SM, Yasgar A, Miller B, Lal-Nag M, Brimacombe K, Hu X, Sun H, Wang A, Xu X, Nguyen K, Oppermann U, Ferrer M, Vasiliou V, Simeonov A, Jadhav A, Maloney DJ. Discovery of NCT-501, a Potent and Selective Theophylline-Based Inhibitor of Aldehyde Dehydrogenase 1A1 (ALDH1A1). J Med Chem. 2015 Jul 24. [Epub ahead of print] PubMed PMID: 26207746.