ChemSpider 2D Image | N6022 | C24H22N4O3

N6022

  • Molecular FormulaC24H22N4O3
  • Average mass414.457 Da
  • Monoisotopic mass414.169189 Da
  • ChemSpider ID26325209

More details:

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

1208315-24-5 [RN]
1H-Pyrrole-2-propanoic acid, 1-[4-(aminocarbonyl)-2-methylphenyl]-5-[4-(1H-imidazol-1-yl)phenyl]- [ACD/Index Name]
3-[1-(4-CARBAMOYL-2-METHYLPHENYL)-5-[4-(1H-IMIDAZOL-1-YL)PHENYL]-1H-PYRROL-2-YL]PROPANOIC ACID
3-[1-(4-CARBAMOYL-2-METHYLPHENYL)-5-[4-(IMIDAZOL-1-YL)PHENYL]PYRROL-2-YL]PROPANOIC ACID
3-{1-(4-Carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-yl)phenyl]-1H-pyrrol-2-yl}propanoic acid [ACD/IUPAC Name]
3-{1-(4-Carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-yl)phenyl]-1H-pyrrol-2-yl}propansäure [German] [ACD/IUPAC Name]
80LIU5P95D
Acide 3-{1-(4-carbamoyl-2-méthylphényl)-5-[4-(1H-imidazol-1-yl)phényl]-1H-pyrrol-2-yl}propanoïque [French] [ACD/IUPAC Name]
N6022
N-6022
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

022 [DBID]
PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      GSNOR MedChem Express HY-14984
      N6022 is a potent, selective, reversible, and efficacious S-Nitrosoglutathione reductase(GSNOR) inhibitor(IC50=10 nM) which is currently undergoing clinical development. MedChem Express
      N6022 is a potent, selective, reversible, and efficacious S-Nitrosoglutathione reductase(GSNOR) inhibitor(IC50=10 nM) which is currently undergoing clinical development.; IC50 value: 10 nM [1]; Target: GSNOR; in vitro: N6022 is a tight-binding, specific, and fully reversible inhibitor of GSNOR with an IC(50) of 8 nM and a K(i) of 2.5 nM. MedChem Express HY-14984
      N6022 is a potent, selective, reversible, and efficacious S-Nitrosoglutathione reductase(GSNOR) inhibitor(IC50=10 nM) which is currently undergoing clinical development.;IC50 value: 10 nM [1];Target: GSNOR;In vitro: N6022 is a tight-binding, specific, and fully reversible inhibitor of GSNOR with an IC(50) of 8 nM and a K(i) of 2.5 nM. We accounted for the fact that the NAD(+)- and NADH-dependent oxidation and reduction reactions, catalyzed by GSNOR are bisubstrate in nature in our calculations. N6022 binds in the GSNO substrate binding pocket like a competitive inhibitor, although in kinetic assays it behaves with a mixed uncompetitive mode of inhibition (MOI) toward the GSNO substrate and a mixed competitive MOI toward the formaldehyde adduct, S-hydroxymethylglutathione (HMGSH) [3].;In vivo:Sprague-Dawley rats were given 2, 10 or 50 mg/kg/day N6022 via IV administration. N6022 was well tolerated at all doses and no biologically significant adverse findings were noted in the study MedChem Express HY-14984
      Others MedChem Express HY-14984

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

Density: 1.3±0.1 g/cm3
Boiling Point: 662.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.4±3.0 kJ/mol
Flash Point: 354.6±31.5 °C
Index of Refraction: 1.664
Molar Refractivity: 118.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 5.55
ACD/KOC (pH 5.5): 52.95
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.74
Polar Surface Area: 103 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 54.7±7.0 dyne/cm
Molar Volume: 318.6±7.0 cm3

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