ChemSpider 2D Image | Bosentan | C27H29N5O6S

Bosentan

  • Molecular FormulaC27H29N5O6S
  • Average mass551.614 Da
  • Monoisotopic mass551.183838 Da
  • ChemSpider ID94651

More details:



Featured data source



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147536-97-8 [RN]
4-(1,1-Dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]benzenesulfonamide
4-(1,1-diméthyléthyl)-N-[6-(2-hydroxyéthoxy)-5-(2-méthoxyphénoxy)-2,2'-bipyrimidin-4-yl]benzènesulfonamide [French]
4-tert-Butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl]benzenesulfonamide
4-tert-Butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl]benzolsulfonamid [German]
7195
Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]- [ACD/Index Name]
bosentan [French] [INN]
bosentán [Spanish] [INN]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      C02KX01 Wikidata Q419769
    • Therapeutical Effect:

      Antihypertensive Agents Sean Ekins
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 6232
      Bosentan is a competitive and dual antagonist of endothelin-1 at the endothelin-A (ET-A) and endothelin-B (ET-B) receptors. MedChem Express
      Bosentan is a competitive and dual antagonist of endothelin-1 at the endothelin-A (ET-A) and endothelin-B (ET-B) receptors.; IC50 value:; Target: ETA/ETB receptor; Under normal conditions, endothelin-1 binding of ET-A or ET-B receptors causes constriction of the pulmonary blood vessels. MedChem Express HY-A0013
      Bosentan is a competitive and dual antagonist of endothelin-1 at the endothelin-A (ET-A) and endothelin-B (ET-B) receptors.;IC50 value:;Target: ETA/ETB receptorUnder normal conditions, endothelin-1 binding of ET-A or ET-B receptors causes constriction of the pulmonary blood vessels. By blocking this interaction, bosentan decreases pulmonary vascular resistance. Bosentan has a slightly higher affinity for ET-A than ET-B. Bosentan is indicated mainly for the treatment of pulmonary hypertension. In 2007, Bosentan was also approved in the European Union for reducing the number of new digital ulcers in patients with systemic sclerosis and ongoing digital ulcer disease. MedChem Express HY-A0013
      Endothelin Receptor MedChem Express HY-A0013
      Endothelin Receptors Tocris Bioscience 6232
      GPCR/G protein MedChem Express HY-A0013
      GPCR/G protein; MedChem Express HY-A0013
      High affinity dual ETA and ETB receptor antagonist (Ki values are 4.7 and 95 nM for ETA and ETB, respectively). Inhibits ET-1 induced contraction of isolated rat aorta and sarafotoxin S6C-induced contraction of rat trachea in vitro. Orally bioavailable. Tocris Bioscience 6232
      High affinity dual ETA and ETB receptor antagonist;orally bioavailable Tocris Bioscience 6232
      Peptide Receptors Tocris Bioscience 6232

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

Density: 1.3±0.1 g/cm3
Boiling Point: 742.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.6±3.0 kJ/mol
Flash Point: 402.8±35.7 °C
Index of Refraction: 1.607
Molar Refractivity: 143.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 3.50
ACD/KOC (pH 5.5): 24.46
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 2.85
ACD/KOC (pH 7.4): 19.91
Polar Surface Area: 154 Å2
Polarizability: 57.0±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 416.0±3.0 cm3

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