ChemSpider 2D Image | Alvelestat | C25H22F3N5O4S

Alvelestat

  • Molecular FormulaC25H22F3N5O4S
  • Average mass545.534 Da
  • Monoisotopic mass545.134460 Da
  • ChemSpider ID30687100

More details:






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

3-Pyridinecarboxamide, 1,2-dihydro-6-methyl-5-(1-methyl-1H-pyrazol-5-yl)-N-[[5-(methylsulfonyl)-2-pyridinyl]methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
6-Methyl-5-(1-methyl-1H-pyrazol-5-yl)-N-{[5-(methylsulfonyl)-2-pyridinyl]methyl}-2-oxo-1-[3-(trifluormethyl)phenyl]-1,2-dihydro-3-pyridincarboxamid [German] [ACD/IUPAC Name]
6-Methyl-5-(1-methyl-1H-pyrazol-5-yl)-N-{[5-(methylsulfonyl)-2-pyridinyl]methyl}-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2-dihydro-3-pyridinecarboxamide [ACD/IUPAC Name]
6-Méthyl-5-(1-méthyl-1H-pyrazol-5-yl)-N-{[5-(méthylsulfonyl)-2-pyridinyl]méthyl}-2-oxo-1-[3-(trifluorométhyl)phényl]-1,2-dihydro-3-pyridinecarboxamide [French] [ACD/IUPAC Name]
6Y5629322X
848141-11-7 [RN]
9391
Alvelestat [INN]
Alvelestat [Spanish] [INN]
Alvélestat [French] [INN]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Alvelestat (AZD9668) is a novel, oral inhibitor of neutrophil elastase (NE) with the pIC50 of 7.9 for Human NE. MedChem Express
      Alvelestat (AZD9668) is a novel, oral inhibitor of neutrophil elastase (NE) with the pIC50 of 7.9 for Human NE.; IC50 Value: 7.9 ? 0.12 (pIC50, Human NE); 4.9 nM (Ki value, Human NE) [1]; Target: Neutrophil elastase; in vitro: AZD9668 had a high binding affinity for human NE (KD = 9.5 nM) and potently inhibited NE activity. MedChem Express HY-15651
      Alvelestat (AZD9668) is a novel, oral inhibitor of neutrophil elastase (NE) with the pIC50 of 7.9 for Human NE.;IC50 Value: 7.9 ? 0.12 (pIC50, Human NE); 4.9 nM (Ki value, Human NE) [1];Target: Neutrophil elastase;In vitro: AZD9668 had a high binding affinity for human NE (KD = 9.5 nM) and potently inhibited NE activity. The calculated pIC50 (IC50) and Ki values for AZD9668 for human NE were 7.9 (12 nM) and 4.9 nM, respectively. In contrast to earlier NE inhibitors, the interaction between AZD9668 and NE was rapidly reversible. AZD9668 was also highly selective for NE over other neutrophil-derived serine proteases. In cell-based assays, AZD9668 inhibited plasma NE activity in zymosan-stimulated whole blood. In isolated human polymorphonuclear cells, AZD9668 inhibited NE activity on the surface of stimulated cells and in the supernatant of primed, stimulated cells.AZD9668 showed good crossover potency to NE from other species [1]. ;In vivo: Six hundred and fifteen patients were ran MedChem Express HY-15651
      Elastase MedChem Express HY-15651
      Metabolism/Protease MedChem Express HY-15651
      Metabolism/Protease; MedChem Express HY-15651

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 780.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.6±3.0 kJ/mol
Flash Point: 425.8±32.9 °C
Index of Refraction: 1.628
Molar Refractivity: 135.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 0.50
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 3.87
ACD/KOC (pH 5.5): 91.66
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 3.87
ACD/KOC (pH 7.4): 91.73
Polar Surface Area: 123 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 49.3±7.0 dyne/cm
Molar Volume: 382.4±7.0 cm3

Click to predict properties on the Chemicalize site