ChemSpider 2D Image | Telaprevir | C36H53N7O6

Telaprevir

  • Molecular FormulaC36H53N7O6
  • Average mass679.849 Da
  • Monoisotopic mass679.405762 Da
  • ChemSpider ID2279948
  • defined stereocentres - 6 of 6 defined stereocentres


More details:



Featured data source



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

(1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-Cyclohexyl-2-[(2-pyrazinylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxo-3-hexanyl]octahydrocyclopenta[c]pyrrol-1-carboxamid (non-preferred name) [German] [ACD/IUPAC Name]
(1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-Cyclohexyl-2-[(2-pyrazinylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxo-3-hexanyl]octahydrocyclopenta[c]pyrrole-1-carboxamid e (non-preferred name) [ACD/IUPAC Name]
(1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-Cyclohexyl-2-[(2-pyrazinylcarbonyl)amino]acétyl}amino)-3,3-diméthylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxo-3-hexanyl]octahydrocyclopenta[c]pyrrole-1-carboxamid e (non-preferred name) [French] [ACD/IUPAC Name]
402957-28-2 [RN]
8686
Incivek [Trade name]
Incivo [Trade name]
telaprevir [Spanish] [INN]
télaprévir [French] [INN]
More...

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

655M5O3W0U [DBID]
LY-570310 [DBID]
VX-950 [DBID]
AIDS213006 [DBID]
AIDS-213006 [DBID]
MP-424 [DBID]
UNII:655M5O3W0U [DBID]
VX 950 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      J05AE11 Wikidata Q408557
      P261; P262 Biosynth Q-101417
    • Chemical Class:

      An oligopeptide consisting of <element>N</element>-(pyrazin-2-ylcarbonyl)cyclohexylalanyl, 3-methylvalyl, octahydrocyclopenta[<ital>c</ital>]pyrrole-1-carboxy, and 3-amino-<element>N</element>-cyclopr opyl-2-oxohexanamide residues joined in sequence. Used for treatment of chronic hepatitis C virus genotype 1 infection. ChEBI CHEBI:68595
    • Bio Activity:

      Anti-infection MedChem Express HY-10235
      Anti-infection; Metabolism/Protease; MedChem Express HY-10235
      HCV MedChem Express HY-10235
      HCV HCV NS3/4A Protease MedChem Express HY-10235
      Telaprevir(VX-950) is a potent, selective, peptidomimetic inhibitor of the hepatitis C virus (HCV) NS3-4A serine protease(Ki=7 nM, genotype 1a NS3-4A protease). MedChem Express
      Telaprevir(VX-950) is a potent, selective, peptidomimetic inhibitor of the hepatitis C virus (HCV) NS3-4A serine protease(Ki=7 nM, genotype 1a NS3-4A protease).; IC50 value: 354 nM (in genotype 1b HCV replicon cells); 280 nM (in human fetal hepatocytes infected with genotype 1a HCV-positive patient sera); 7 nM (Ki for genotype 1a HCV NS3-4A protease); Target: HCV NS3/4A Protease; VX-950 is a potent, selective, peptidomimetic inhibitor of the hepatitis C virus (HCV) NS3-4A serine protease, and it demonstrated excellent antiviral activity both in genotype 1b HCV replicon cells (50% inhibitory concentration [IC50] = 354 nM) and in human fetal hepatocytes infected with genotype 1a HCV-positive patient sera (IC50 = 280 nM). MedChem Express HY-10235
      Telaprevir(VX-950) is a potent, selective, peptidomimetic inhibitor of the hepatitis C virus (HCV) NS3-4A serine protease(Ki=7 nM, genotype 1a NS3-4A protease).;IC50 value: 354 nM (in genotype 1b HCV replicon cells); 280 nM (in human fetal hepatocytes infected with genotype 1a HCV-positive patient sera); 7 nM (Ki for genotype 1a HCV NS3-4A protease);Target: HCV NS3/4A ProteaseVX-950 is a potent, selective, peptidomimetic inhibitor of the hepatitis C virus (HCV) NS3-4A serine protease, and it demonstrated excellent antiviral activity both in genotype 1b HCV replicon cells (50% inhibitory concentration [IC50] = 354 nM) and in human fetal hepatocytes infected with genotype 1a HCV-positive patient sera (IC50 = 280 nM). VX-950 forms a covalent but reversible complex with the genotype 1a HCV NS3-4A protease in a slow-on, slow-off process with a steady-state inhibition constant (K(i)*) of 7 nM. Dissociation of the covalent enzyme-inhibitor complex of VX-950 and genotype 1a HCV protease h MedChem Express HY-10235

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.584
Molar Refractivity: 181.4±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 159.94
ACD/KOC (pH 5.5): 1315.00
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 159.94
ACD/KOC (pH 7.4): 1314.96
Polar Surface Area: 180 Å2
Polarizability: 71.9±0.5 10-24cm3
Surface Tension: 60.1±5.0 dyne/cm
Molar Volume: 542.0±5.0 cm3

Click to predict properties on the Chemicalize site





Feedback Form