HBV-IN-4

Category	Hepatitis B Virus (HBV)
CAS	2305897-84-9
Description	HBV-IN-4, a potent and orally active inhibitor of HBV DNA replication (IC50 = 14 nM), induces the formation of genome-free capsids and has potent anti-HBV effect.

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Product Information

Synonyms	Benzonitrile, 4-[[4-[5-chloro-6-[(2,3-dihydroxypropyl)amino]-2-fluoro-3-pyridinyl]-1-oxo-2(1H)-phthalazinyl]methyl]-
IUPAC Name	4-[[4-[5-chloro-6-(2,3-dihydroxypropylamino)-2-fluoropyridin-3-yl]-1-oxophthalazin-2-yl]methyl]benzonitrile
Molecular Weight	479.89
Molecular Formula	C24H19ClFN5O3
Canonical SMILES	C1=CC=C2C(=C1)C(=NN(C2=O)CC3=CC=C(C=C3)C#N)C4=CC(=C(N=C4F)NCC(CO)O)Cl
InChI	InChI=1S/C24H19ClFN5O3/c25-20-9-19(22(26)29-23(20)28-11-16(33)13-32)21-17-3-1-2-4-18(17)24(34)31(30-21)12-15-7-5-14(10-27)6-8-15/h1-9,16,32-33H,11-13H2,(H,28,29)
InChIKey	WTCNPITUIDRZKR-UHFFFAOYSA-N
Purity	≥95%
Solubility	Soluble in DMSO
Appearance	White to off-white (Solid)
Storage	Store at -20°C
Complexity	799
Exact Mass	479.1160453
In Vitro	HBV-IN-4 (compound 19f; 0-1 μM; 8 days) treatment inhibits the various forms (relaxed circular [rc] and single-stranded [ss] HBV DNA) in a dose-dependent manner in HepG2.2.15 cells. HBV-IN-4 treatment could also reduce capsidassociated DNAs dose-dependently. HBV-IN-4 could induce the formation of genome-free capsids, including a phenotype of faster-migrating ones
In Vivo	HBV-IN-4 (Compound 19f; 50-150 mg/kg; oral administration; twice a day; for 4 weeks; Balb/c male mice) treatment achieves 2.67 log viral load reduction in AAV-HBV/mouse model. HBV-IN-4 (compound 19f) exhibits favorable drug characteristics with low plasma clearance (CL=4.1 mL/min/kg), excellent drug exposure (AUC0-t=49 744 h·ng/L), T1/2 (2.15 hours) and oral bioavailability (F=60.4%) using 20 mg/kg oral administration in mice. HBV-IN-4 also shows good distribution in liver exposure.
Target	IC50: 14 nM (HBV DNA replication)
XLogP3-AA	3.6