BAY41-4109 racemic

Category	Hepatitis B Virus (HBV)
CAS	298708-79-9
Description	BAY41-4109 racemic, a mixture of R-isomer of BAY41-4109 and S-isomer of BAY41-4109, is an antiviral compound that inhibits HBV replication by destabilizing capsid assembly, with an IC50 of 53 nM.

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Product Information

Synonyms	Methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoropyridin-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate; BAY-41-4109; BAY41-4109; BAY 41-4109; BAY-414109; BAY414109; BAY 414109.
IUPAC Name	methyl 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	O=C(C1=C(C)NC(C2=NC=C(F)C=C2F)=NC1C3=CC=C(F)C=C3Cl)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)
InChIKey	FVNJBPMQWSIGJK-UHFFFAOYSA-N
Boiling Point	475.3±45.0 °C at 760 Torr
Melting Point	126 °C
Purity	≥98.0%
Density	1.46±0.1 g/cm3
Solubility	In Vitro: DMSO : 100 mg/mL(252.68 mM;Need ultrasonic) In Vivo: 1.Add each solvent one by one:10% DMSO >> 40%PEG300 >> 5%Tween-80 >> 45% saline Solubility: 2.5 mg/mL (6.32 mM); Suspended solution; Need ultrasonic
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.
In Vitro	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.
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)