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Nesbuvir
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| Category | Hepatitis C Virus (HCV) |
| CAS | 691852-58-1 |
| Description | Nesbuvir, a novel selective nonstructural protein 5B (NS5B) polymerase inhibitor, acts as candidate for HCV treatment. It was reduced across different isolates. |
Product Information
| Synonyms | HCV-796; HCV 796; VB-19796 ; VB19796; HCV796; Nesbuvir. |
| IUPAC Name | 5-cyclopropyl-2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide |
| Molecular Weight | 446.49 |
| Molecular Formula | C22H23FN2O5S |
| Canonical SMILES | CNC(=O)C1=C(OC2=CC(=C(C=C21)C3CC3)N(CCO)S(=O)(=O)C)C4=CC=C(C=C4)F |
| InChI | InChI=1S/C22H23FN2O5S/c1-24-22(27)20-17-11-16(13-3-4-13)18(25(9-10-26)31(2,28)29)12-19(17)30-21(20)14-5-7-15(23)8-6-14/h5-8,11-13,26H,3-4,9-10H2,1-2H3,(H,24,27) |
| InChIKey | WTDWVLJJJOTABN-UHFFFAOYSA-N |
| Purity | >98% |
| Solubility | In vitro: 10 mM in DMSO |
| Appearance | White to off-white (Solid) |
| Storage | Powder: -20°C: 3 years 4°C: 2 years In solvent: -80°C: 6 months -20°C: 1 month |
| Complexity | 748 |
| Exact Mass | 446.13117117 |
| In Vitro | Replicon cells are treated with 1 mg/mL G418 and combinations of the two compounds. Nesbuvir (HCV-796) is added to 40 or 80 nM (approximately 10 and 20 times the EC50 in a 3-day replicon inhibition assay, respectively) and Boceprevir is added to 400 or 800 nM (approximately 2 and 4 times the EC50, respectively). The EC50s for Nesbuvir and Boceprevir for the parental replicon in the transient expression assay are comparable to those obtained in the 3-day inhibition assay with the stable replicon cells; the EC50 for Nesbuvir in the transient expression assay is 14 nM, whereas it is 5 nM for the stable replicon; and the EC50 for Boceprevir in the transient expression assay is 608 nM, whereas it is 201 nM for the stable replicon. |
| In Vivo | Among a huge variety of yet characterized nucleoside and non-nucleoside inhibitors (NNI), the benzofurane derivative NNI Nesbuvir (HCV-796) is demonstrated to yield significant antiviral effects in mice with chimeric human livers and in patients infected with HCV. HCV-796 binds to a hydrophobic binding pocket at the "palm" domain of NS5B; however, its mode of inhibition remains to be defined. |
| PSA | 108.23000 |
| Target | EC50: 9 nM (NS3V170A), 13 nM (NS3V170A), 15 nM (NS3K583T), 13 nM (NS5BI424V) |
| XLogP3-AA | 2.7 |