HCV-IN-7

Category	Hepatitis C Virus (HCV)
CAS	1449756-86-8
Description	HCV-IN-7, a potent and orally active pan-genotypic HCV NS5A inhibitor (IC50 of 3-47 pM) with antiviral activity, demonstrates superior pan-genotypic profile and good pharmacokinetic characteristics, as well as favorable liver uptake.

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Product Information

Synonyms	Methyl [(2S)-1-{(2S)-2-[5-(2-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-5-yl}naphtho[1,2-b]thiophen-7-yl)-1H-imidazol-2-yl]-1-pyrrolidinyl}-3-methyl-1-oxo-2-butanyl]carbamate; Carbamic acid, N,N'-[naphtho[1,2-b]thiene-2,7-diylbis[1H-imidazole-5,2-diyl(2S)-2,1-pyrrolidinediyl[(1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl]]]bis-, dimethyl ester
IUPAC Name	methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzo[g][1]benzothiol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Molecular Weight	768.92
Molecular Formula	C40H48N8O6S
Canonical SMILES	CC(C)C(C(=O)N1CCCC1C2=NC=C(N2)C3=CC4=C(C=C3)C5=C(C=C4)C=C(S5)C6=CN=C(N6)C7CCCN7C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC
InChI	InChI=1S/C40H48N8O6S/c1-21(2)32(45-39(51)53-5)37(49)47-15-7-9-29(47)35-41-19-27(43-35)24-13-14-26-23(17-24)11-12-25-18-31(55-34(25)26)28-20-42-36(44-28)30-10-8-16-48(30)38(50)33(22(3)4)46-40(52)54-6/h11-14,17-22,29-30,32-33H,7-10,15-16H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t29-,30-,32-,33-/m0/s1
InChIKey	LDAZZKPDFMKNSP-ULDMLYOQSA-N
Boiling Point	1095.7±65.0°C at 760 mmHg
Purity	≥95%
Density	1.3±0.1 g/cm3
Solubility	In vitro: 10 mM in DMSO
Appearance	Solid powder
Storage	Store at -20°C
Complexity	1390
Exact Mass	768.34175245
In Vitro	HCV-IN-7 inhibits GT1b (IC50=12 pM), GT2a (IC50=5 pM), GT1a (IC50=27 pM), GT3a (IC50=47 pM), GT4a (IC50=3 pM), GT6a (IC50=28 pM). HCV-IN-7 (10 µM) has 12%, 42%, 12% inhibition for CYP2D6, CYP2C9, CYP3A4, respectively. HCV-IN-7 (10 µM) has cytotoxicity of 14%, 22%, 36% in Huh7, HepG2 and HEK cells, respectively. HCV-IN-7 has a less complex central tricyclic core as novel and potent pan-genotypic NS5A inhibitors with good pharmacokinetic profile.
In Vivo	HCV-IN-7 (iv; 1 mg/kg) has a T1/2 of 2 hours, CL of 11 mL/min/kg, and a Vss of 2 L/kg for rats. HCV-IN-7 (po; 10 mg/kg) has a Cmax of 1 μM and an AUClast of 6 μM for rats. HCV-IN-7 (iv; 1 mg/kg) has a T1/2 of 4 hours, a CL of 6 mL/min/kg, and a Vss of 2 L/kg for dog. HCV-IN-7 (po; 10 mg/kg) has a Cmax of 5 μM and an AUClast of 49 μM for dog
Target	IC50: 3-47 pM (genotypic HCV NS5A)
XLogP3-AA	5.8