ChemSpider 2D Image | BIBS39 | C32H36N4O3

BIBS39

  • Molecular FormulaC32H36N4O3
  • Average mass524.653 Da
  • Monoisotopic mass524.278748 Da
  • ChemSpider ID116289

More details:

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

[1,1'-Biphenyl]-2-carboxylic acid, 4'-[[2-butyl-6-[[(cyclohexylamino)carbonyl]amino]-1H-benzimidazol-1-yl]methyl]- [ACD/Index Name]
133085-33-3 [RN]
4'-({2-butyl-6-[(cyclohexylcarbamoyl)amino]-1,3-benzodiazol-1-yl}methyl)-[1,1'-biphenyl]-2-carboxylic acid
4'-({2-butyl-6-[(cyclohexylcarbamoyl)amino]-1H-1,3-benzodiazol-1-yl}methyl)-[1,1'-biphenyl]-2-carboxylic acid
4'-({2-Butyl-6-[(cyclohexylcarbamoyl)amino]-1H-benzimidazol-1-yl}methyl)-2-biphenylcarbonsäure [German] [ACD/IUPAC Name]
4'-({2-Butyl-6-[(cyclohexylcarbamoyl)amino]-1H-benzimidazol-1-yl}methyl)-2-biphenylcarboxylic acid [ACD/IUPAC Name]
4'-({2-butyl-6-[(cyclohexylcarbamoyl)amino]-1H-benzimidazol-1-yl}methyl)biphenyl-2-carboxylic acid
Acide 4'-({2-butyl-6-[(cyclohexylcarbamoyl)amino]-1H-benzimidazol-1-yl}méthyl)-2-biphénylcarboxylique [French] [ACD/IUPAC Name]
BIBS39
(1,1'-Biphenyl)-2-carboxylic acid, 4'-((2-butyl-6-(((cyclohexylamino)carbonyl)amino)-1H-benzimidazo-1-yl)methyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bibs 39 [DBID]
Bibs-39 [DBID]
  • Miscellaneous

    • Bio Activity:

      Angiotensin Receptor MedChem Express HY-19732
      BIBS 39 is a new nonpeptide angiotensin II (AII) receptor antagonist.;Target: Angiotensin Receptor;In vitro: BIBS 39 displaces [125I] AII from its specific binding sites with a Ki value of 29 ? 7 nM for the AII subtype 1 (AT1) receptor and a Ki value of 480 ? 110 nM for the AII subtype 2 (AT2) receptor. BIBS 222 shows a Ki value of 20 ? 7 nM for the AT1 subtype and a Ki value of 730 ? 170 nM for the AT2 subtype. BIBS 39 is 17 times more selective for the AT1 subtype and BIBS 222 37 times. BIBS 39 shifts the AII concentration-contractile response curves in isolated rabbit aorta to the right in a parallel fashion. [1];In vivo: In pithed rats, BIBS 39 dependently shifts the dose-response curve of AII to the right without affecting the maximal response. BIBS 222 also causes parallel shifts to the right but a significant reduction of the maximal responses was observed at 3 and 10 mg/kg i.v. These results show that the benzimidazole derivatives BIBS 39 is a potent and selective AII recep MedChem Express HY-19732
      GPCR/G protein; MedChem Express HY-19732

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

Density: 1.2±0.1 g/cm3
Boiling Point: 729.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.7±3.0 kJ/mol
Flash Point: 394.8±32.9 °C
Index of Refraction: 1.647
Molar Refractivity: 152.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 7.09
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 794.97
ACD/KOC (pH 5.5): 1131.16
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 81.19
ACD/KOC (pH 7.4): 115.52
Polar Surface Area: 96 Å2
Polarizability: 60.6±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 420.3±7.0 cm3

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