| Synonyms |
ABT 493; (3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-20,20-difluoro-5,8-dioxo-2,3,3a,5,6,7,8,11,12,20,23,24a-dodecahydro-1H,10H-9,12-methanocyclopenta[18,19][1,10,17,3,6]trioxadiazacyclononadecino[11,12-b]quinoxaline-10-carboxamide |
| IUPAC Name |
(1R,14E,18R,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-13,13-difluoro-24,27-dioxo-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide |
| Molecular Weight |
838.87 |
| Molecular Formula |
C38H46F4N6O9S |
| Canonical SMILES |
CC1(CC1)S(=O)(=O)NC(=O)C2(CC2C(F)F)NC(=O)C3CC4CN3C(=O)C(NC(=O)OC5CCCC5OCC=CC(C6=NC7=CC=CC=C7N=C6O4)(F)F)C(C)(C)C |
| InChI |
InChI=1S/C38H46F4N6O9S/c1-35(2,3)28-32(50)48-19-20(17-24(48)30(49)46-37(18-21(37)29(39)40)33(51)47-58(53,54)36(4)14-15-36)56-31-27(43-22-9-5-6-10-23(22)44-31)38(41,42)13-8-16-55-25-11-7-12-26(25)57-34(52)45-28/h5-6,8-10,13,20-21,24-26,28-29H,7,11-12,14-19H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b13-8+/t20-,21+,24+,25-,26-,28-,37-/m1/s1 |
| InChIKey |
MLSQGNCUYAMAHD-ITNVBOSISA-N |
| Melting Point |
>186°C (dec.) |
| Purity |
98% |
| Density |
1.5±0.1 g/cm3 |
| Solubility |
Soluble in DMSO (Slightly), Methanol (Slightly) |
| Appearance |
White to Off-white Solid |
| Application |
the treatment of hepatitis C virus (HCV) infection |
| Storage |
Store at -20°C |
| Complexity |
1760 |
| Exact Mass |
838.29831089 |
| Index Of Refraction |
1.610 |
| In Vitro |
Glecaprevir inhibits the enzymatic activity of HCV genotypes 1-6 NS3/4A proteases with a half-maximum inhibitory concentration (IC50) value of 3.5-11.3 nM in biochemical assays. Glecaprevir inhibits HCV subgenomic stable replicons containing proteases from HCV genotypes 1a, 1b, 2a, 2b, 3a, 4a, 5a, 6a, and 6e in Huh-7 cells with 50% effective concentration (EC50) values of 0.21 to 4.6 nM. Glecaprevir is active against replicans containing proteases from genotype 3, the most difficult HCV genotype to treat, with an EC50 value of 1.9 nM, 10 to 44 times lower than for paritaprevir and grazoprevir, respectively. The median Glecaprevir EC50 values of replicans containing clinical samples of these genotypes 1a, 1b, 2a, 2b, 3a, 4a, 4d, and 5a were 0.08, 0.29, 1.6, 2.2, 2.3, 0.41, 0.17, and 0.12 nM, respectively, and the population median EC50 value was 0.30 nM (range = 0.05~3.8 nM). |
| Target |
HCV; HCV Protease; SARS-CoV |
| XLogP3-AA |
4.6 |
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