ChemSpider 2D Image | Verlukast | C26H27ClN2O3S2

Verlukast

  • Molecular FormulaC26H27ClN2O3S2
  • Average mass515.087 Da
  • Monoisotopic mass514.115173 Da
  • ChemSpider ID4445178

  • Double-bond stereo - Double-bond stereo

More details:

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

(R-(E))-VERLUKAST
115104-28-4 [RN]
3-[({3-[(1E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}({[2-(dimethylcarbamoyl)ethyl]sulfanyl})methyl)sulfanyl]propanoic acid
3-[({3-[(E)-2-(7-Chlor-2-chinolinyl)vinyl]phenyl}{[3-(dimethylamino)-3-oxopropyl]sulfanyl}methyl)sulfanyl]propansäure [German] [ACD/IUPAC Name]
3-[({3-[(E)-2-(7-Chloro-2-quinolinyl)vinyl]phenyl}{[3-(dimethylamino)-3-oxopropyl]sulfanyl}methyl)sulfanyl]propanoic acid [ACD/IUPAC Name]
3-[({3-[(E)-2-(7-Chloroquinolin-2-yl)vinyl]phenyl}{[3-(dimethylamino)-3-oxopropyl]sulfanyl}methyl)sulfanyl]propanoic acid
3-[[[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl][[3-(dimethylamino)-3-oxopropyl]thio]methyl]thio]propanoic acid
76LB1G2X6V
Acide 3-[({3-[(E)-2-(7-chloro-2-quinoléinyl)vinyl]phényl}{[3-(diméthylamino)-3-oxopropyl]sulfanyl}méthyl)sulfanyl]propanoïque [French] [ACD/IUPAC Name]
MK-571
More...

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

MK 571 [DBID]
C11239 [DBID]
D02384 [DBID]
L 660711 [DBID]
L-660711 [DBID]
MK 0571 [DBID]
MK 0679 [DBID]
MK 679 [DBID]
MK-679 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 2338
      Leukotriene and Related Receptors Tocris Bioscience 2338
      Potent CysLT1 (LTD4) inverse agonist. Also MRP1 inhibitor Tocris Bioscience 2338
      Potent CysLT1 (LTD4) leukotriene receptor inverse agonist (EC50 = 1.3 nM). Antagonizes LTD4-induced contractions of guinea pig trachea and ileum (pA2 values are 9.4 and 10.5 respectively). Also inhibi tor of multidrug resistance protein-1 (MRP1) mediated transport; in vitro augments the effects of cytotoxic agents on malignant cells. Tocris Bioscience 2338
      Potent CysLT1 (LTD4) leukotriene receptor inverse agonist (EC50 = 1.3 nM). Antagonizes LTD4-induced contractions of guinea pig trachea and ileum (pA2 values are 9.4 and 10.5 respectively). Also inhibitor of multidrug resistance protein-1 (MRP1) mediated transport; in vitro augments the effects of cytotoxic agents on malignant cells. Tocris Bioscience 2338

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

Density: 1.3±0.1 g/cm3
Boiling Point: 712.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.3±3.0 kJ/mol
Flash Point: 384.6±32.9 °C
Index of Refraction: 1.687
Molar Refractivity: 147.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 408.58
ACD/KOC (pH 5.5): 1134.46
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 6.73
ACD/KOC (pH 7.4): 18.68
Polar Surface Area: 121 Å2
Polarizability: 58.6±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 388.0±3.0 cm3

Click to predict properties on the Chemicalize site


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