| Synonyms |
(4bS,5aR)-12-cyclohexyl-N-(N,N-dimethylsulfamoyl)-3-methoxy-5a-((1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-4b,5,5a,6-tetrahydrobenzo[3,4]cyclopropa[5,6]azepino[1,2-a]indole-9-carboxamide hydrochloride; BMS791325; BMS-791325; BMS 791325 |
| IUPAC Name |
(8S,10R)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide |
| Molecular Weight |
659.84 |
| Molecular Formula |
C36H45N5O5S |
| Canonical SMILES |
CN1CC2CCC(C1)N2C(=O)C34CC3C5=C(C=CC(=C5)OC)C6=C(C7=C(N6C4)C=C(C=C7)C(=O)NS(=O)(=O)N(C)C)C8CCCCC8 |
| InChI |
1S/C36H45N5O5S/c1-38(2)47(44,45)37-34(42)23-10-14-28-31(16-23)40-21-36(35(43)41-24-11-12-25(41)20-39(3)19-24)18-30(36)29-17-26(46-4)13-15-27(29)33(40)32(28)22-8-6-5-7-9-22/h10,13-17,22,24-25,30H,5-9,11-12,18-21H2,1-4H3,(H,37,42)/t24?,25?,30-,36-/m0/s1 |
| InChIKey |
ZTTKEBYSXUCBSE-VSBZUFFNSA-N |
| Purity |
99.87% |
| Density |
1.45±0.1 g/cm3 |
| Solubility |
DMSO: ≥ 30 mg/mL |
| Appearance |
White to off-white (Solid) |
| Storage |
Store in a cool and dry place (or refer to the Certificate of Analysis). |
| Complexity |
1320 |
| Exact Mass |
659.31414073 |
| Index Of Refraction |
1.722 |
| In Vitro |
Beclabuvir demonstrates additive or synergistic antiviral activity with pegIFN/RBV and in 2- or 3-drug combinations with a range of DAAs, such as HCV NS3 protease inhibitors, NS5A inhibitors' and/or nucleoside NS5B inhibitors. |
| In Vivo |
The combination of beclabuvir with asunaprevir and daclatasvir achieves very high rates of viral eradication (about 90%) in patients infected with HCV genotype 1, which is the most common genotype worldwid. |
| Target |
IC50: < 28 nM (NS5B protein) |
| XLogP3-AA |
4.5 |
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