ChemSpider 2D Image | Daclatasvir | C40H50N8O6

Daclatasvir

  • Molecular FormulaC40H50N8O6
  • Average mass738.875 Da
  • Monoisotopic mass738.385315 Da
  • ChemSpider ID24609522
  • defined stereocentres - 4 of 4 defined stereocentres


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

[(2S)-1-{(2S)-2-[4-(4'-{2-[(2S)-1-{(2S)-2-[(Méthoxycarbonyl)amino]-3-méthylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-4-yl}-4-biphénylyl)-1H-imidazol-2-yl]-1-pyrrolidinyl}-3-méthyl-1-oxo-2-butanyl]carbamat e de méthyle [French] [ACD/IUPAC Name]
1009119-64-5 [RN]
9483
Carbamic acid, N,N'-[[1,1'-biphenyl]-4,4'-diylbis[1H-imidazole-5,2-diyl(2S)-2,1-pyrrolidinediyl[(1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl]]]bis-, dimethyl ester [ACD/Index Name]
daclatasvir [Spanish] [INN]
daclatasvir [French] [INN]
daclatasvirum [Latin] [INN]
dimethyl (2S,2'S)-1,1'-((2S,2'S)-2,2'-(4,4'-(biphenyl-4,4'-diyl)bis(1H-imidazole-4,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl)dicarbamate
LI2427F9CI
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BMS-790052 [DBID]
BMS 790052 [DBID]
BMS790052 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      J05AX14 Wikidata Q5207712
    • Chemical Class:

      A member of the class of biphenyls that is a potent inhibitor of nonstructural protein 5A and is used (as its hydrochloride salt) for treatment of hepatitis C. ChEBI CHEBI:82977
    • Bio Activity:

      Anti-infection MedChem Express HY-10466
      Anti-infection; MedChem Express HY-10466
      Daclatasvir (BMS-790052; EBP 883) is a first-in-class, highly-selective oral HCV NS5A inhibitor. MedChem Express HY-10466
      Daclatasvir (BMS-790052; EBP 883) is a first-in-class, highly-selective oral HCV NS5A inhibitor. ;IC50 Value: 9-50 pM (EC50);Target: HCV NS5ANS5A is an essential component for hepatitis C virus (HCV) replication complex.Daclatasvir (BMS-790052; EBP 883)has broad genotype coverage and exhibits picomolar in vitro potency against genotypes 1a (EC50 50pm) and 1b (EC50 9pm).Daclatasvir (BMS-790052; EBP 883) produces a robust decline in HCV RNA (-3.6 logs after 48 hours from a single 100 mg) dosefollowing a single dose in patients chronically infected with HCV genotype 1. MedChem Express HY-10466
      HCV MedChem Express HY-10466

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1071.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 157.4±3.0 kJ/mol
Flash Point: 601.7±34.3 °C
Index of Refraction: 1.595
Molar Refractivity: 200.8±0.3 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 74.01
ACD/KOC (pH 5.5): 318.06
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1458.03
ACD/KOC (pH 7.4): 6265.83
Polar Surface Area: 175 Å2
Polarizability: 79.6±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 591.1±3.0 cm3

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