Nct-501 is a potent selective Aldehyde Dehydrogenase 1A1 (ALDH1A1) inhibitor with an IC50 of 40 nM.

 

Brand: BCM

 

Target: Dehydrogenase

 

Signaling Pathways: Metabolism

 

In Vitro: In Caco-2 cell line, NCT-501 exhibits excellent permeability.

 

In Vivo: In CD1 Mice, NCT-501 is well absorbed and distributed but rapidly metabolized and/or excreted.

 

Boiling Poin: 627.3±65.0 °C(Predicted)

 

pKa: 5.26±0.10(Predicted)

 

Solubility: Soluble in DMSO; Soluble in Ethanol. Insoluble in Water.

 

Isomeric SMILES: CC(C)CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C(=O)C4CC4  

 

InChIKey: FSXIBBYWVGWQJL-UHFFFAOYSA-N  

 

InChI: 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

 

Attribute
[Chem Name]	8-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
[Synonym]	NCT-501
[CAS No.]	1802088-50-1
[MDL No.]	MFCD29472261
[Formula]	C21H32N6O3
[Molecular]	416.52
[Form]	Solid powder
[Storage]	Sealed in dry, 2-8°C

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