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Antiviral API
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Setrobuvir (ANA598)
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| Category | Respiratory syncytial Virus (RSV) |
| CAS | 1071517-39-9 |
| Description | Setrobuvir (ANA598) is an orally active non-nucleosidic HCV NS5B polymerase inhibitor. ANA-598 inhibits both de novo RNA synthesis and primer extension, with IC50s between 4 and 5 nM. Setrobuvir also shows excellent binding affinity to SARS- CoV-2 RdRp and induces RdRp inhibition. |
Product Information
| Synonyms | SETROBUVIR; ANA-598; 1071517-39-9; Setrobuvir(USAN); Setrobuvir[USAN:INN]; SCHEMBL390586 |
| IUPAC Name | N-[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide |
| Molecular Weight | 560.617603 |
| Molecular Formula | C25H25FN4O6S2 |
| Canonical SMILES | CS(=O)(=O)NC1=CC2=C(C=C1)NC(=C3C(=O)C4C5CCC(C5)C4N(C3=O)CC6=CC=C(C=C6)F)NS2(=O)=O |
| InChI | InChI=1S/C25H25FN4O6S2/c1-37(33,34)28-17-8-9-18-19(11-17)38(35,36)29-24(27-18)21-23(31)20-14-4-5-15(10-14)22(20)30(25(21)32)12-13-2-6-16(26)7-3-13/h2-3,6-9,11,14-15,20,22,27-29H,4-5,10,12H2,1H3/b24-21+/t14-,15+,20+,22-/m0/s1 |
| InChIKey | VPHXUNBMNWOYNQ-XLBCSPGISA-N |
| Purity | 95% |
| Solubility | In vitro: 10 mM in DMSO |
| Appearance | Solid powder |
| Storage | Store at -20°C |
| Complexity | 1270 |
| Exact Mass | 560.11995504 |
| In Vitro | Setrobuvir (ANA598) is a non-nucleoside inhibitor that binds to the palm pocket of the HCV polymerase and has an EC50 against HCV genotype 1b/Con1-containing subgenomic replicons in the nanomolar range. Setrobuvir appears to inhibit both de novoinitiated RNA synthesis and primer extension, and its activity is unchanged by the presence of mutations that modify the activity of thumb-binding non-nucleoside inhibitors. |
| PSA | 162.00000 |
| Target | DNA/RNA Synthesis; HCV; SARS-CoV |
| XLogP3-AA | 1.7 |
