ChemSpider 2D Image | XEN445 | C18H17F3N2O3

XEN445

  • Molecular FormulaC18H17F3N2O3
  • Average mass366.334 Da
  • Monoisotopic mass366.119141 Da
  • ChemSpider ID31134468
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1515856-92-4 [RN]
2-[(3S)-3-(2-Pyridinylmethoxy)-1-pyrrolidinyl]-5-(trifluormethyl)benzoesäure [German] [ACD/IUPAC Name]
2-[(3S)-3-(2-Pyridinylmethoxy)-1-pyrrolidinyl]-5-(trifluoromethyl)benzoic acid [ACD/IUPAC Name]
Acide 2-[(3S)-3-(2-pyridinylméthoxy)-1-pyrrolidinyl]-5-(trifluorométhyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(3S)-3-(2-pyridinylmethoxy)-1-pyrrolidinyl]-5-(trifluoromethyl)- [ACD/Index Name]
XEN445
(S)-2-(3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid
[1515856-92-4]
10.1016/j.bmc.2013.10.023
2-[(3S)-3-(2-pyridinylmethoxy)-1-pyrrolidinyl]-5-(trifluoromethyl)-benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Enzymes Tocris Bioscience 5839
      Esterases Tocris Bioscience 5839
      Lipases Tocris Bioscience 5839
      Others MedChem Express HY-12246
      Selective endothelial lipase (EL) inhibitor (IC50 = 237 nM for human EL). Exhibits >20-fold selectivity for EL over lipoprotein lipase (LPL) and hepatic lipase (HL). Increases high density lipoprotein cholesterol (HDLc) plasma levels in mice. Orally bioavailable. Tocris Bioscience 5839
      Selective endothelial lipase inhibitor; orally bioavailable Tocris Bioscience 5839
      XEN445 is a potent and selective EL inhibitor(IC50=0.237 uM), that showed good ADME and PK properties, and demonstrated in vivo efficacy in raising plasma HDLc concentrations in mice. MedChem Express
      XEN445 is a potent and selective EL inhibitor(IC50=0.237 uM), that showed good ADME and PK properties, and demonstrated in vivo efficacy in raising plasma HDLc concentrations in mice.; IC50 value: 0.237 uM [1]; Target: Endothelial lipase inhibitor; XEN445 can be readily prepared in good yield from commercial; available chemicals, which was selected for further evaluation of; this series of EL inhibitors. MedChem Express HY-12246

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

Density: 1.4±0.1 g/cm3
Boiling Point: 490.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 250.7±28.7 °C
Index of Refraction: 1.583
Molar Refractivity: 87.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 2.34
ACD/KOC (pH 5.5): 16.70
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.54
Polar Surface Area: 63 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 55.1±5.0 dyne/cm
Molar Volume: 261.0±5.0 cm3

Click to predict properties on the Chemicalize site






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