PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


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






Advertisement