Name: NCT-501 hydrochloride
Rating: 5 (10 reviews)

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HIT ID:HIT214322999
Cas No:2080306-22-3
常用名:NCT-501 hydrochloride
IUPAC:8-[(4-cyclopropanecarbonylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrochloride
IUPAC:8-[(4-cyclopropanecarbonylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrochloride
InChI key:MQNBJYUQFQUJQZ-UHFFFAOYSA-N

分子式:C21H33ClN6O3
分子量:452.98
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:Cl.CC(C)CCn1c(CN2CCN(CC2)C(=O)C2CC2)nc2n(C)c(=O)n(C)c(=O)c12
SMILES:Cl.CC(C)CCn1c(CN2CCN(CC2)C(=O)C2CC2)nc2n(C)c(=O)n(C)c(=O)c12

NCT-501 hydrochloride is a highly potent and selective inhibitor of aldehyde dehydrogenase 1A1 (ALDH1A1), which is based on theophylline. It effectively inhibits hALDH1A1 with an IC50 value of 40 nM, exhibiting superior selectivity towards hALDH1A1 compared to other ALDH isozymes and dehydrogenases such as hALDH1B1, hALDH3A1, and hALDH2 (with IC50 values exceeding 57 μM).

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