ChemSpider 2D Image | Emricasan | C26H27F4N3O7

Emricasan

  • Molecular FormulaC26H27F4N3O7
  • Average mass569.502 Da
  • Monoisotopic mass569.178528 Da
  • ChemSpider ID10172707
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3S)-3-({N-[{[2-(2-Methyl-2-propanyl)phenyl]amino}(oxo)acetyl]alanyl}amino)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid [ACD/IUPAC Name]
(3S)-3-({N-[{[2-(2-Methyl-2-propanyl)phenyl]amino}(oxo)acetyl]alanyl}amino)-4-oxo-5-(2,3,5,6-tetrafluorphenoxy)pentansäure [German] [ACD/IUPAC Name]
(3S)-3-[(N-{[(2-tert-butylphenyl)amino](oxo)acetyl}-L-alanyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
254750-02-2 [RN]
8960
Acide (3S)-3-{[N-(2-{[2-(2-méthyl-2-propanyl)phényl]amino}-2-oxoacétyl)alanyl]amino}-4-oxo-5-(2,3,5,6-tétrafluorophénoxy)pentanoïque [French] [ACD/IUPAC Name]
Emricasan [French] [INN]
Emricasán [Spanish] [INN]
Emricasanum [Latin] [INN]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 098418
    • Bio Activity:

      Apoptosis MedChem Express HY-10396
      Apoptosis; MedChem Express HY-10396
      Caspase MedChem Express HY-10396
      Emricasan (IDN-6556, PF-03491390) is a potent irreversible pan-caspase inhibitor.; IC50 Value: 10 mg/kg was required to prevent liver injury [1]; Target: pan-caspase; in vitro: Three caspase inhibitors (IDN-8066, IDN-1965, and IDN-6556) effectively attenuated SEC apoptosis and caspase 3 activation. MedChem Express HY-10396
      Emricasan (IDN-6556, PF-03491390) is a potent irreversible pan-caspase inhibitor.;IC50 Value: 10 mg/kg was required to prevent liver injury [1];Target: pan-caspase;In vitro: Three caspase inhibitors (IDN-8066, IDN-1965, and IDN-6556) effectively attenuated SEC apoptosis and caspase 3 activation. The most potent inhibitor, IDN-6556, reduced SEC apoptosis and caspase 3 activity by 55% and 94%, respectively. Prevention of SEC apoptosis byIDN-6556 was not reduced when this agent was administered only during the cold preservation period [1]. ;In vivo: In the mouse alpha-Fas model of liver injury, i.p. administration of IDN-6556 resulted in marked reduction of alanine aminotransferase (ALT), apoptosis, and caspase activities at a dose of 3 mg/kg. At this dose, IDN-6556 was also effective when given up to 2 h before alpha-Fas and as late as 4 h after alpha-Fas administration. In both the alpha-Fas and d-galactosamine/lipopolysaccharide (D-Gln/LPS) model, ED(50) values in the sub-milligra MedChem Express HY-10396

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.550
Molar Refractivity: 131.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 3.46
ACD/KOC (pH 5.5): 27.93
ACD/LogD (pH 7.4): -0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 151 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 410.9±3.0 cm3

Click to predict properties on the Chemicalize site





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