ChemSpider 2D Image | Ro 0437626 | C27H35N5O4S

Ro 0437626

  • Molecular FormulaC27H35N5O4S
  • Average mass525.663 Da
  • Monoisotopic mass525.240967 Da
  • ChemSpider ID9838402

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

134362-79-1 [RN]
1H-Benzimidazole-2-carboxamide, N-[(1R)-2-[[(1S,2R,3S)-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxypropyl]amino]-2-oxo-1-(4-thiazolylmethyl)ethyl]- [ACD/Index Name]
N-[(2R)-1-{[(2S,3R,4S)-1-Cyclohexyl-4-cyclopropyl-3,4-dihydroxy-2-butanyl]amino}-1-oxo-3-(1,3-thiazol-4-yl)-2-propanyl]-1H-benzimidazol-2-carboxamid [German] [ACD/IUPAC Name]
N-[(2R)-1-{[(2S,3R,4S)-1-Cyclohexyl-4-cyclopropyl-3,4-dihydroxy-2-butanyl]amino}-1-oxo-3-(1,3-thiazol-4-yl)-2-propanyl]-1H-benzimidazole-2-carboxamide [ACD/IUPAC Name]
N-[(2R)-1-{[(2S,3R,4S)-1-Cyclohexyl-4-cyclopropyl-3,4-dihydroxy-2-butanyl]amino}-1-oxo-3-(1,3-thiazol-4-yl)-2-propanyl]-1H-benzimidazole-2-carboxamide [French] [ACD/IUPAC Name]
N-[(2R)-1-{[(2S,3R,4S)-1-Cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino}-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1H-benzimidazole-2-carboxamide
Ro 0437626
[134362-79-1] [RN]
1H-Benzoimidazole-2-carboxylic acid [(R)-1-((1S,2R,3S)-1-cyclohexylmethyl-3-cyclopropyl-2,3-dihydroxy-propylcarbamoyl)-2-thiazol-4-yl-ethyl]-amide
CHEMBL190141
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Ion Channels Tocris Bioscience 2188
      Ligand-gated Ion Channels Tocris Bioscience 2188
      P2X Receptors Tocris Bioscience 2188
      Selective P2X1 antagonist Tocris Bioscience 2188
      Selective P2X1 purinergic receptor antagonist (IC50 = 3 ?M) that displays > 30-fold selectivity over P2X2, P2X3 and P2X2/3 receptors (IC50 > 100 ?M). Tocris Bioscience 2188
      Selective P2X1 purinergic receptor antagonist (IC50 = 3 muM) that displays > 30-fold selectivity over P2X2, P2X3 and P2X2/3 receptors (IC50 > 100 muM). Tocris Bioscience 2188

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.655
Molar Refractivity: 143.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 27.98
ACD/KOC (pH 5.5): 375.83
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.41
ACD/KOC (pH 7.4): 381.62
Polar Surface Area: 168 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 70.8±3.0 dyne/cm
Molar Volume: 389.7±3.0 cm3

Click to predict properties on the Chemicalize site


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