Telaprevir ( LY-570310; VX950; MP-424)

Description: Telaprevir (also known as LY570310; VX-950; MP424; trade names: Incivek; Incivo), a marketed medication for HCV treatment, is a selective, and reversible peptidomimetic inhibitor of HCV NS3-4A serine protease with an IC50 of 0.35 uM. It belongs to the protease inhibitors class of antiviral drugs.

References: Antimicrob Agents Chemother. 2006 May; 50(5):1813-22; Antimicrob Agents Chemother. 2006 Mar; 50(3):899-909; J Hepatol. 2011 May; 54(5):872-8.

Chemical Name: (3S, 3aS, 6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3, 3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1, 2-dioxohexan-3-yl]-3, 3a, 4, 5, 6, 6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

InChi Key: BBAWEDCPNXPBQM-GDEBMMAJSA-N

InChi Code: InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2, 3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19, 21-25, 27-28, 30H, 5-16, 20H2, 1-4H3, (H, 39, 48)(H, 40, 47)(H, 41, 45)(H, 42, 46)/t22-, 24-, 25-, 27-, 28-, 30+/m0/s1

SMILES Code: O=C([CH]1[C](CCC2)([H])[C]2([H])CN1C([CH](NC([CH](C3CCCCC3)NC(C4=NC=CN=C4)=O)=O)C(C)(C)C)=O)N[CH](CCC)C(C(NC5CC5)=O)=O