ChemSpider 2D Image | Cinaciguat | C36H39NO5

Cinaciguat

  • Molecular FormulaC36H39NO5
  • Average mass565.699 Da
  • Monoisotopic mass565.282837 Da
  • ChemSpider ID7983781

More details:

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

329773-35-5 [RN]
4-(((4-carboxybutyl)(2-((4-phenethylbenzyl)oxy)phenethyl)amino)methyl)benzoic acid
4-(((4-carboxybutyl)(2-(4-phenethylbenzyloxy)phenethyl)amino)methyl)benzoic acid
4-({(4-Carboxybutyl)[2-(2-{[4-(2-phenylethyl)benzyl]oxy}phenyl)ethyl]amino}methyl)benzoesäure [German] [ACD/IUPAC Name]
4-({(4-Carboxybutyl)[2-(2-{[4-(2-phenylethyl)benzyl]oxy}phenyl)ethyl]amino}methyl)benzoic acid [ACD/IUPAC Name]
4-[[(4-Carboxybutyl)[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
4-{[(4-carboxybutyl)[2-(2-{[4-(2-phenylethyl)phenyl]methoxy}phenyl)ethyl]amino]methyl}benzoic acid
59K0Y58UAD
Acide 4-({(4-carboxybutyl)[2-(2-{[4-(2-phényléthyl)benzyl]oxy}phényl)éthyl]amino}méthyl)benzoïque [French] [ACD/IUPAC Name]
BAY 58-2667
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8856 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Guanylate cyclase activator TargetMol T1984

    • Chemical Class:

      A benzoic acid that is 4-(aminomethyl)benzoic acid in which the amino group is substituted by 4-carboxybutyl and 2-(2-{[4-(2-phenylethyl)benzyl]oxy}phenyl)ethyl groups. It is a soluble guanylate cycla se activator, used for the treatment of acute decompensated heart failure. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:142433, CHEBI:142433

    • Bio Activity:

      Cinaciguat (BAY 58-2667) is the first of a new class of soluble guanylate cyclase (sGC) activators in clinical development for acute decompensated heart failure. MedChem Express http://www.medchemexpress.com/vernakalant.html, HY-14181
      Cinaciguat (BAY 58-2667) is the first of a new class of soluble guanylate cyclase (sGC) activators in clinical development for acute decompensated heart failure. ;IC50 value:;Target: sGC activatorCinaciguat has potent preload- and afterload-reducing effects, increasing cardiac output. Cinaciguat causes potent and sustained fetal pulmonary vasodilation that is augmented in the presence of oxidized sGC and speculate that Cinaciguat may have therapeutic potential for severe neonatal pulmonary hypertension. MedChem Express HY-14181
      Enzyme TargetMol T1984
      Guanylate Cyclase MedChem Express HY-14181
      Others MedChem Express HY-14181
      sGC TargetMol T1984

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

Density: 1.2±0.1 g/cm3
Boiling Point: 731.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.0±3.0 kJ/mol
Flash Point: 395.9±32.9 °C
Index of Refraction: 1.614
Molar Refractivity: 165.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 8.14
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 277.38
ACD/KOC (pH 5.5): 248.63
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 115.61
ACD/KOC (pH 7.4): 103.62
Polar Surface Area: 87 Å2
Polarizability: 65.6±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 474.6±3.0 cm3

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