ChemSpider 2D Image | Almorexant | C29H31F3N2O3

Almorexant

  • Molecular FormulaC29H31F3N2O3
  • Average mass512.563 Da
  • Monoisotopic mass512.228699 Da
  • ChemSpider ID21377865

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

((2R)-2-((1S)-6,7-dimethoxy-1-(2-(4-trifluoromethylphenyl)-ethyl)-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-2-phenylacetamide)
(2R)-2-[(1S)-6,7-Dimethoxy-1-{2-[4-(trifluormethyl)phenyl]ethyl}-3,4-dihydro-2(1H)-isochinolinyl]-N-methyl-2-phenylacetamid [German] [ACD/IUPAC Name]
(2R)-2-[(1S)-6,7-dimethoxy-1-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinolin-2-yl]-N-methyl-2-phenylacetamide
(2R)-2-[(1S)-6,7-Diméthoxy-1-{2-[4-(trifluorométhyl)phényl]éthyl}-3,4-dihydro-2(1H)-isoquinoléinyl]-N-méthyl-2-phénylacétamide [French] [ACD/IUPAC Name]
(2R)-2-[(1S)-6,7-Dimethoxy-1-{2-[4-(trifluoromethyl)phenyl]ethyl}-3,4-dihydro-2(1H)-isoquinolinyl]-N-methyl-2-phenylacetamide [ACD/IUPAC Name]
2(1H)-Isoquinolineacetamide, 3,4-dihydro-6,7-dimethoxy-N-methyl-α-phenyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-, (αR,1S)- [ACD/Index Name]
871224-64-5 [RN]
9KCW39P2EI
almorexant [French] [INN]
almorexant [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8913 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Almorexant(ACT078573) is a potent and competitive dual orexin 1 receptor (OX1)/orexin 2 receptor (OX2) antagonist with Ki values of 1.3 and 0.17 nM for OX1 and OX2, respectively. MedChem Express
      Almorexant(ACT078573) is a potent and competitive dual orexin 1 receptor (OX1)/orexin 2 receptor (OX2) antagonist with Ki values of 1.3 and 0.17 nM for OX1 and OX2, respectively.; IC50 value: 1.3/0.7 nM(OX1/OX2 receptor) [1] [2]; Target: Dual OX!/OX2 receptor; in vitro: [(3)H]Almorexant bound to a single saturable site on hOX(1) and hOX(2) with high affinity (K(d) of 1.3 and 0.17 nM, respectively. MedChem Express HY-10805
      Almorexant(ACT078573) is a potent and competitive dual orexin 1 receptor (OX1)/orexin 2 receptor (OX2) antagonist with Ki values of 1.3 and 0.17 nM for OX1 and OX2, respectively.;IC50 value: 1.3/0.7 nM(OX1/OX2 receptor) [1] [2];Target: Dual OX!/OX2 receptor;In vitro: [(3)H]Almorexant bound to a single saturable site on hOX(1) and hOX(2) with high affinity (K(d) of 1.3 and 0.17 nM, respectively. In Schild analyses using the [(3)H]inositol phosphates assay, almorexant acted as a competitive antagonist at hOX(1) and as a noncompetitive-like antagonist at hOX(2). In binding kinetic analyses, [(3)H]almorexant had fast association and dissociation rates at hOX(1), whereas it had a fast association rate and a remarkably slow dissociation rate at hOX(2) [1]. ;In vivo: During the 12-h dark period after dosing, ALM(Almorexant) exacerbated cataplexy in TG mice and increased nonrapid eye movement sleep with heightened sleep/wake fragmentation in both genotypes. ALM showed greater hypnotic po MedChem Express HY-10805
      GPCR/G protein MedChem Express HY-10805
      GPCR/G protein; MedChem Express HY-10805
      Orexin Receptor (OX Receptor) MedChem Express HY-10805

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

Density: 1.2±0.1 g/cm3
Boiling Point: 620.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 329.0±31.5 °C
Index of Refraction: 1.554
Molar Refractivity: 136.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 5.63
ACD/BCF (pH 5.5): 10945.03
ACD/KOC (pH 5.5): 26692.29
ACD/LogD (pH 7.4): 5.65
ACD/BCF (pH 7.4): 11526.67
ACD/KOC (pH 7.4): 28110.76
Polar Surface Area: 51 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 425.1±3.0 cm3

Click to predict properties on the Chemicalize site


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