CAS 2080306-22-3

1H-Purine-2,6-dione, 8-[[4-(cyclopropylcarbonyl)-1-piperazinyl]methyl]-3,7-dihydro-1,3-dimethyl-7-(3-methylbutyl)-, hydrochloride (1:1)

Description:

1H-Purine-2,6-dione, 8-[[4-(cyclopropylcarbonyl)-1-piperazinyl]methyl]-3,7-dihydro-1,3-dimethyl-7-(3-methylbutyl)-, hydrochloride (1:1) is a complex organic compound characterized by its purine core structure, which is a bicyclic compound containing nitrogen atoms. This substance features multiple functional groups, including a piperazine moiety, which contributes to its pharmacological properties. The presence of cyclopropylcarbonyl and 3-methylbutyl substituents enhances its lipophilicity and may influence its interaction with biological targets. As a hydrochloride salt, it is typically more soluble in water, facilitating its use in pharmaceutical formulations. The compound may exhibit various biological activities, potentially acting as a modulator of specific receptors or enzymes. Its molecular structure suggests potential applications in medicinal chemistry, particularly in the development of therapeutics targeting neurological or psychiatric disorders. However, detailed studies on its pharmacodynamics, pharmacokinetics, and safety profile would be necessary to fully understand its therapeutic potential.

Formula: C₂₁H₃₂N₆O₃·ClH

InChI: 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: InChIKey=MQNBJYUQFQUJQZ-UHFFFAOYSA-N

SMILES: C(CC(C)C)N1C2=C(N=C1CN3CCN(C(=O)C4CC4)CC3)N(C)C(=O)N(C)C2=O.Cl

Synonyms:

• 1H-Purine-2,6-dione, 8-[[4-(cyclopropylcarbonyl)-1-piperazinyl]methyl]-3,7-dihydro-1,3-dimethyl-7-(3-methylbutyl)-, hydrochloride (1:1)

NCT-501 hydrochloride

CAS: 2080306-22-3

NCT-501 hydrochloride: potent, selective ALDH1A1 inhibitor based on theophylline; IC50 of 40 nM; highly discriminant against other ALDHs.

Formula: C₂₁H₃₃ClN₆O₃

Color and Shape: Solid

Molecular weight: 452.98

Ref: TM-T39485