Chemical Information | |
Antiviral agent ID | DrugRepV_4983 | |
Antiviral agent name | N-tert-butyl-2-{N-[4-(propan-2-yl)phenyl]-1-[6-(trifluoromethyl)pyridin-3-yl]formamido}-2-(pyridin-3-yl)acetamide | |
IUPAC Name | N-tert-butyl-2-{N-[4-(propan-2-yl)phenyl]-1-[6-(trifluoromethyl)pyridin-3-yl]formamido}-2-(pyridin-3-yl)acetamide | |
SMILES (canonical) | CC(C)C1=CC=C(C=C1)N(C(C(=O)NC(C)(C)C)C1=CN=CC=C1)C(=O)C1=CN=C(C=C1)C(F)(F)F | |
Molecular Formula | C27H29F3N4O2 | |
Molecular Weight (g/mol) | 498.55 | |
InChl | InChI=1/C27H29F3N4O2/c1-17(2)18-8-11-21(12-9-18)34(25(36)20-10-13-22(32-16-20)27(28,29)30)23(19-7-6-14-31-15-19)24(35)33-26(3,4)5/h6-17,23H,1-5H3,(H,33,35) | |
Structural Information | |
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Clinical Information | |
Biological Information | |
Secondary Indication | Middle East respiratory syndrome coronavirus (MERS-CoV) NA NA | |
Secondary Indication (Approaches) | Experimental | |
Secondary Indication (Methods) | In-vitro | |
Secondary Indication (Drug concentration) | 100 μM
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Secondary Indication (Change) | Decrease
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Secondary Indication (Type of Inhibition) | Percentage Inhibition [ 18 % ] | |
Reference | St John SE, Tomar S, Stauffer SR, Mesecar AD..Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4--The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS)..Bioorg Med Chem. 2015 Sep 1;23(17):6036-48. doi: 10.1016/j.bmc.2015.06.039. Epub 2015 Jun 19. PubMed PMID:26190463
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Comment | A 230-member peptidomimetic library against HKU4-CoV 3CLpro and the identification of 43 peptidomimetic compounds show good to excellent inhibitory potency of HKU4-CoV 3CLpro with IC50 values ranging from low micromolar to sub-micromolar.
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