ChemSpider 2D Image | Ombitasvir | C50H67N7O8

Ombitasvir

  • Molecular FormulaC50H67N7O8
  • Average mass894.109 Da
  • Monoisotopic mass893.505127 Da
  • ChemSpider ID31136214

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

({(2S,5S)-1-[4-(2-Méthyl-2-propanyl)phényl]-2,5-pyrrolidinediyl}bis{4,1-phénylènecarbamoyl(2S)-2,1-pyrrolidinediyl[(2S)-3-méthyl-1-oxo-1,2-butanediyl]})biscarbamate de diméthyle [French] [ACD/IUPAC Name]
1258226-87-7 [RN]
ABT-267
Dimethyl ({(2S,5S)-1-[4-(2-methyl-2-propanyl)phenyl]-2,5-pyrrolidinediyl}bis{4,1-phenylenecarbamoyl(2S)-2,1-pyrrolidinediyl[(2S)-3-methyl-1-oxo-1,2-butanediyl]})biscarbamate [ACD/IUPAC Name]
Dimethyl-({(2S,5S)-1-[4-(2-methyl-2-propanyl)phenyl]-2,5-pyrrolidindiyl}bis{4,1-phenylencarbamoyl(2S)-2,1-pyrrolidindiyl[(2S)-3-methyl-1-oxo-1,2-butandiyl]})biscarbamat [German] [ACD/IUPAC Name]
Ombitasvir [INN] [USAN]
Ombitasvir [Spanish] [INN]
Ombitasvir [French] [INN]
Ombitasvirum [Latin] [INN]
2,2'-[[(2S,5S)-1-[4-(1,1-dimethylethyl)phenyl]-2,5-pyrrolidinediyl]di-4,1-phenylene]bis[N-(methoxycarbonyl)-L-valyl-L-prolinamide
More...

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

2302768XJ8 [DBID]
9740 [DBID]
UNII:2302768XJ8 [DBID]
UNII-2302768XJ8 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A dipeptide derivative which is used which is in combination with dasabuvir sodium hydrate, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus gen otype 1 infection as well as cirrhosis of the liver. ChEBI CHEBI:85183, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:85183

    • Bio Activity:

      Anti-infection MedChem Express HY-13997
      Anti-infection; MedChem Express HY-13997
      HCV MedChem Express HY-13997
      Ombitasvir (ABT-267) is an inhibitor of HCV NS5A. MedChem Express HY-13997
      Ombitasvir (ABT-267) is an inhibitor of HCV NS5A. ABT-267 inhibits replication of HCV subgenomic replicons in cell culture assays with EC50 values of 14 pM and 5 pM against genotype 1a-H77 and 1b-Con1, respectively. ;IC50 value: 14 pM and 5 pM (EC50, for genotype 1a-H77 and 1b-Con1) [2];Target: HCV NS5A;In vitro: Ombitasvir is a NS5A inhibitor. [1] The EC50 value of ABT-267 against stable cell line replicons containing NS5A from HCV genotypes 2a, 2b, 3a, 4a, 5a or 6a was 12.4, 4.3, 19.3, 1.7, 3.2 or 366 pM, respectively. The relatively similar EC50 values for all major HCV genotypes are noted. It is likely that ABT-267 might have been a valuable drug for the treatment of genotype 3; however, it will only be available co-formulated with a NS3/4A inhibitor with significantly reduced activity against this genotype. Also, the lower activity against genotype 6a is noted. The molecular background for this has not been clarified. ABT-267 had a TD50 of > 32,000,000 pM in an MTT cytotoxicit MedChem Express HY-13997

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1065.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 156.5±3.0 kJ/mol
Flash Point: 598.2±34.3 °C
Index of Refraction: 1.595
Molar Refractivity: 248.1±0.3 cm3
#H bond acceptors: 15
#H bond donors: 4
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 6.29
ACD/LogD (pH 5.5): 5.96
ACD/BCF (pH 5.5): 19485.56
ACD/KOC (pH 5.5): 39571.59
ACD/LogD (pH 7.4): 6.01
ACD/BCF (pH 7.4): 21877.26
ACD/KOC (pH 7.4): 44428.70
Polar Surface Area: 179 Å2
Polarizability: 98.3±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 730.6±3.0 cm3

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