ChemSpider 2D Image | (2R,10Z,11aS,12aR,14aR)-N-(Cyclopropylsulfonyl)-2-{[2-(4-isopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methyl-4-quinolinyl]oxy}-5-methyl-4,14-dioxo-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydrocyclopen ta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide | C38H47N5O7S2

(2R,10Z,11aS,12aR,14aR)-N-(Cyclopropylsulfonyl)-2-{[2-(4-isopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methyl-4-quinolinyl]oxy}-5-methyl-4,14-dioxo-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydrocyclopen ta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide

  • Molecular FormulaC38H47N5O7S2
  • Average mass749.939 Da
  • Monoisotopic mass749.291687 Da
  • ChemSpider ID28637846

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(2R,10Z,11aS,12aR,14aR)-N-(Cyclopropylsulfonyl)-2-{[2-(4-isopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methyl-4-chinolinyl]oxy}-5-methyl-4,14-dioxo-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydrocyclopen ta[c]cyclopropa[g][1,6]diazacyclotetradecin-12a(1H)-carboxamid [German] [ACD/IUPAC Name]
(2R,10Z,11aS,12aR,14aR)-N-(Cyclopropylsulfonyl)-2-{[2-(4-isopropyl-1,3-thiazol-2-yl)-7-méthoxy-8-méthyl-4-quinoléinyl]oxy}-5-méthyl-4,14-dioxo-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tétradécahydrocyclope nta[c]cyclopropa[g][1,6]diazacyclotétradécine-12a(1H)-carboxamide [French] [ACD/IUPAC Name]
(2R,10Z,11aS,12aR,14aR)-N-(Cyclopropylsulfonyl)-2-{[2-(4-isopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methyl-4-quinolinyl]oxy}-5-methyl-4,14-dioxo-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydrocyclopen ta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide [ACD/IUPAC Name]
Cyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide, N-(cyclopropylsulfonyl)-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydro-2-[[7-methoxy-8-methyl-2-[4-(1-methylethyl)-2-thiaz olyl]-4-quinolinyl]oxy]-5-methyl-4,14-dioxo-, (2R,10Z,11aS,12aR,14aR)- [ACD/Index Name]
MFCD25563225
Simeprevir [INN] [USAN] [Wiki]
TMC435;TMC435350;TMC-435350
TMC435350 (Simeprevir)

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

TMC435 [DBID]
TMC435350 [DBID]
TMC-435350 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Anti-infection MedChem Express HY-10241
      Anti-infection; Metabolism/Protease; MedChem Express HY-10241
      HCV MedChem Express HY-10241
      HCV HCV NS3/4A Protease MedChem Express HY-10241
      Simeprevir (TMC 435350) is a potent inhibitor of HCV NS3/4A protease (Ki = 0.36 nM) and viral replication (replicon EC50 = 7.8 nM). MedChem Express http://www.medchemexpress.com/ciluprevir.html, HY-10241
      Simeprevir (TMC 435350) is a potent inhibitor of HCV NS3/4A protease (Ki = 0.36 nM) and viral replication (replicon EC50 = 7.8 nM). ;IC50 value: 0.36 nM(Ki); 7.8 nM (EC50) [1];Target: HCV NS3/4A Protease; HCVSimeprevir plays an important role in HCV replication. Data from phase I and II clinical trials of TMC-435350 (TMC 435350; TMC 435; TMC-435350) to date have shown that this agent is well tolerated as a once-daily oral therapy and provides potent antiviral activity in HCV genotype 1-infected subjects, with restoration of liver enzymes and no evidence of viral breakthrough. MedChem Express HY-10241

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.653
Molar Refractivity: 198.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 178.54
ACD/KOC (pH 5.5): 773.31
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 17.59
ACD/KOC (pH 7.4): 76.21
Polar Surface Area: 194 Å2
Polarizability: 78.7±0.5 10-24cm3
Surface Tension: 69.4±5.0 dyne/cm
Molar Volume: 542.4±5.0 cm3

Click to predict properties on the Chemicalize site


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