ChemSpider 2D Image | aprocitentan | C16H14Br2N6O4S

aprocitentan

  • Molecular FormulaC16H14Br2N6O4S
  • Average mass546.193 Da
  • Monoisotopic mass543.916382 Da
  • ChemSpider ID25027753

More details:

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

1103522-45-7 [RN]
ACT-132577
aprocitentan [French] [INN]
aprocitentan [INN]
aprocitentán [Spanish] [INN]
aprocitentanum [Latin] [INN]
Diamide N-[5-(4-bromophényl)-6-{2-[(5-bromo-2-pyrimidinyl)oxy]éthoxy}-4-pyrimidinyl]sulfurique [French] [ACD/IUPAC Name]
MZI81HV01P
N-[5-(4-Bromophenyl)-6-{2-[(5-bromo-2-pyrimidinyl)oxy]ethoxy}-4-pyrimidinyl]sulfuric diamide [ACD/IUPAC Name]
N-[5-(4-Bromphenyl)-6-{2-[(5-brom-2-pyrimidinyl)oxy]ethoxy}-4-pyrimidinyl]schwefeldiamid [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

10426 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A member of the class of sulfamides in which one of the amino groups of sulfonamide is substituted by a 5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl group. An active metabo lite of macitentan (obtained by oxidative depropylation), an orphan drug used for the treatment of pulmonary arterial hypertension. ChEBI CHEBI:76609

    • Bio Activity:

      ACT-132577 is the major and pharmacologically active metabolite of macitentan(ACT-064992), which is dual ETA/ETB endothelin (ET) receptor antagonist designed for tissue targeting. MedChem Express
      ACT-132577 is the major and pharmacologically active metabolite of macitentan(ACT-064992), which is dual ETA/ETB endothelin (ET) receptor antagonist designed for tissue targeting.; IC50 value:; Tareget: ETA/ETB receptor; In vivo, macitentan is metabolized into a major and pharmacologically active metabolite, ACT-132577. MedChem Express HY-15895
      ACT-132577 is the major and pharmacologically active metabolite of macitentan(ACT-064992), which is dual ETA/ETB endothelin (ET) receptor antagonist designed for tissue targeting.;IC50 value:;Tareget: ETA/ETB receptor;In vivo, macitentan is metabolized into a major and pharmacologically active metabolite, ACT-132577. Macitentan and its metabolite antagonized the specific binding of ET-1 on membranes of cells overexpressing ET(A) and ET(B) receptors and blunted ET-1-induced calcium mobilization in various natural cell lines, with inhibitory constants within the nanomolar range. In functional assays, macitentan and ACT-132577 inhibited ET-1-induced contractions in isolated endothelium-denuded rat aorta (ET(A) receptors) and sarafotoxin S6c-induced contractions in isolated rat trachea (ET(B) receptors). In rats with pulmonary hypertension, macitentan prevented both the increase of pulmonary pressure and the right ventricle hypertrophy, and it markedly improved survival [1]. In both et MedChem Express HY-15895
      Endothelin Receptor MedChem Express HY-15895
      GPCR/G protein MedChem Express HY-15895
      GPCR/G protein; MedChem Express HY-15895

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

Density: 1.8±0.1 g/cm3
Boiling Point: 705.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.2±3.0 kJ/mol
Flash Point: 380.2±35.7 °C
Index of Refraction: 1.677
Molar Refractivity: 111.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 5.77
ACD/KOC (pH 5.5): 59.74
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.09
Polar Surface Area: 151 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 76.8±3.0 dyne/cm
Molar Volume: 296.5±3.0 cm3

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