ChemSpider 2D Image | Filorexant | C24H25FN4O2

Filorexant

  • Molecular FormulaC24H25FN4O2
  • Average mass420.479 Da
  • Monoisotopic mass420.196167 Da
  • ChemSpider ID28528372
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

[(2R,5R)-5-{[(5-Fluor-2-pyridinyl)oxy]methyl}-2-methyl-1-piperidinyl][5-methyl-2-(2-pyrimidinyl)phenyl]methanon [German] [ACD/IUPAC Name]
[(2R,5R)-5-{[(5-Fluoro-2-pyridinyl)oxy]methyl}-2-methyl-1-piperidinyl][5-methyl-2-(2-pyrimidinyl)phenyl]methanone [ACD/IUPAC Name]
[(2R,5R)-5-{[(5-Fluoro-2-pyridinyl)oxy]méthyl}-2-méthyl-1-pipéridinyl][5-méthyl-2-(2-pyrimidinyl)phényl]méthanone [French] [ACD/IUPAC Name]
1088991-73-4 [RN]
9671
E6BTT8VA5Z
Filorexant [USAN]
Methanone, [(2R,5R)-5-[[(5-fluoro-2-pyridinyl)oxy]methyl]-2-methyl-1-piperidinyl][5-methyl-2-(2-pyrimidinyl)phenyl]- [ACD/Index Name]
((2R,5R)-5-(((5-fluoropyridin-2-yl)oxy)methyl)-2-methylpiperidin-1-yl)(5-methyl-2-(pyrimidin-2-yl)phenyl)methanone
[(2R,5R)-5-[(5-fluoropyridin-2-yl)oxymethyl]-2-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      GPCR/G protein MedChem Express HY-15653
      GPCR/G protein; MedChem Express HY-15653
      MK-6096(Filorexant) is an orally bioavailable potent and selective reversible antagonist of OX1 and OX2 receptor(<3 nM in binding). MedChem Express
      MK-6096(Filorexant) is an orally bioavailable potent and selective reversible antagonist of OX1 and OX2 receptor(<3 nM in binding).; IC50 value: < 3 nM(binding Ki) [1]; Target: Orexin receptor antagonist; in vitro: In radioligand binding and functional cell based assays MK-6096 demonstrated potent binding and antagonism of both human OX(1)R and OX(2)R (<3 nM in binding, 11 nM in FLIPR), with no significant off-target activities against a panel of >170 receptors and enzymes. MedChem Express HY-15653
      MK-6096(Filorexant) is an orally bioavailable potent and selective reversible antagonist of OX1 and OX2 receptor(<3 nM in binding).;IC50 value: < 3 nM(binding Ki) [1];Target: Orexin receptor antagonist;In vitro: In radioligand binding and functional cell based assays MK-6096 demonstrated potent binding and antagonism of both human OX(1)R and OX(2)R (<3 nM in binding, 11 nM in FLIPR), with no significant off-target activities against a panel of >170 receptors and enzymes. MK-6096 occupies 90% of human OX(2)Rs expressed in transgenic rats at a plasma concentration of 142 nM.;In vivo: MK-6096 dose-dependently reduced locomotor activity and significantly increased sleep in rats (3-30 mg/kg) and dogs (0.25 and 0.5 mg/kg). MedChem Express HY-15653
      Orexin Receptor (OX Receptor) MedChem Express HY-15653

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

Density: 1.2±0.1 g/cm3
Boiling Point: 540.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 280.5±30.1 °C
Index of Refraction: 1.576
Molar Refractivity: 115.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 83.81
ACD/KOC (pH 5.5): 828.52
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 83.82
ACD/KOC (pH 7.4): 828.62
Polar Surface Area: 68 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 349.4±3.0 cm3

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