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Antiviral API
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Bay 41-4109 less active enantiomer
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| Category | Hepatitis B Virus (HBV) |
| CAS | 476617-51-3 |
| Description | Bay 41-4109 less active enantiomer exhibits less activity than Bay 41-4109 that is a novel class of drugs and inhibits hepatitis B virus (HBV) capsid formation and replication. |
Product Information
| Synonyms | methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoropyridin-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate; BAY 41-4109; methyl-(R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methyl-1,4-dihydro-pyrimidine-5-carboxylate |
| IUPAC Name | methyl (4S)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoropyridin-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate |
| Molecular Weight | 395.76 |
| Molecular Formula | C18H13ClF3N3O2 |
| Canonical SMILES | CC1=C(C(N=C(N1)C2=C(C=C(C=N2)F)F)C3=C(C=C(C=C3)F)Cl)C(=O)OC |
| InChI | 1S/C18H13ClF3N3O2/c1-8-14(18(26)27-2)15(11-4-3-9(20)5-12(11)19)25-17(24-8)16-13(22)6-10(21)7-23-16/h3-7,15H,1-2H3,(H,24,25)/t15-/m0/s1 |
| InChIKey | FVNJBPMQWSIGJK-HNNXBMFYSA-N |
| Boiling Point | 475.3±45.0 °C at 760 Torr |
| Purity | ≥98% (HPLC) |
| Density | 1.46±0.1 g/cm3 |
| Solubility | DMSO: ≥ 37 mg/mL |
| Appearance | Solid powder |
| Storage | Store in a cool and dry place (or refer to the Certificate of Analysis). |
| Animal Admin | The HBV transgenic mice were used in this study. The compound (BAY 41-4109) is formulated into a suspension in 0.5% Tylose and administered orally to mice twice/day for 28 days. Liver is removed and immediately frozen for subsequent analysis. Blood is obtained by a cardiac puncture of an anesthetized animal. |
| Complexity | 645 |
| Exact Mass | 395.0648388 |
| In Vitro | BAY 41-4109 accelerates and misleads capsid assembly in vitro. BAY 41-4109 is equally effective in inhibiting HBV DNA release and cytoplasmic HBcAg levels, with IC50s of HepG2.2.15 cells being 32.6 and 132 nM, respectively. |
| In Vivo | BAY 41-4109 dose-dependently reduces viral DNA in the liver and plasma, the potency of which is comparable to 3TC. BAY 41-4109 reduces the hepatitis B virus core antigen (HBcAg) in the liver of HBV transgenic mice. Pharmacokinetic studies in mice have shown rapid absorption in rats and dogs, with a bioavailability of 30%, and a dose-proportional plasma concentration of approximately 60%. |
| Target | IC50: 53 nM (HBV, Bay 41-4109) |
| XLogP3-AA | 3.1 |
