ChemSpider 2D Image | NCT-501 | C21H32N6O3

NCT-501

  • Molecular FormulaC21H32N6O3
  • Average mass416.517 Da
  • Monoisotopic mass416.253601 Da
  • ChemSpider ID35308357

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1802088-50-1 [RN]
1H-Purine-2,6-dione, 8-[[4-(cyclopropylcarbonyl)-1-piperazinyl]methyl]-3,7-dihydro-1,3-dimethyl-7-(3-methylbutyl)- [ACD/Index Name]
8-((4-(Cyclopropanecarbonyl)piperazin-1-yl)-methyl)-7-isopentyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
8-[(4-cyclopropanecarbonylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
8-[(4-cyclopropanecarbonylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
8-[[4-(cyclopropylcarbonyl)-1-piperazinyl]methyl]-3,7-dihydro-1,3-dimethyl-7-(3-methylbutyl)-1H-purine-2,6-dione
8-{[4-(Cyclopropylcarbonyl)-1-piperazinyl]methyl}-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-{[4-(Cyclopropylcarbonyl)-1-piperazinyl]methyl}-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-{[4-(Cyclopropylcarbonyl)-1-pipérazinyl]méthyl}-1,3-diméthyl-7-(3-méthylbutyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
MFCD29472261
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      NCT-501 is a potent and selective theophylline-based inhibitor of aldehyde dehydrogenase 1A1 (ALDH1A1), inhibits hALDH1A1 with IC50 of 40 nM, typically shows better selectivity over other ALDH isozymes and other dehydrogenases (hALDH1B1, hALDH3A1, and hALDH2, IC50 >57 ?M).; IC50 value: 40 nM; Target: hALDH1A1; NCT-501 is well absorbed and distributed but rapidly metabolized and/or excreted. MedChem Express HY-18768
      Others MedChem Express HY-18768

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 627.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 333.2±34.3 °C
Index of Refraction: 1.673
Molar Refractivity: 113.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.66
ACD/KOC (pH 5.5): 196.70
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.78
ACD/KOC (pH 7.4): 215.55
Polar Surface Area: 82 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 54.2±7.0 dyne/cm
Molar Volume: 303.4±7.0 cm3

Click to predict properties on the Chemicalize site


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