Chemical Information
Antiviral agent ID	DrugRepV_4888
Antiviral agent name	N-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-N-[(tert-butylcarbamoyl)(thiophen-3-yl)methyl]acetamido]phenyl}thiophene-2-carboxamide
IUPAC Name	N-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-N-[(tert-butylcarbamoyl)(thiophen-3-yl)methyl]acetamido]phenyl}thiophene-2-carboxamide
SMILES (canonical)	CC(C)(C)NC(=O)C(N(C(=O)CN1N=NC2=CC=CC=C12)C1=CC=C(NC(=O)C2=CC=CS2)C=C1)C1=CSC=C1
Molecular Formula	C29H28N6O3S2
Molecular Weight (g/mol)	572.7
InChl	InChI=1/C29H28N6O3S2/c1-29(2,3)31-28(38)26(19-14-16-39-18-19)35(25(36)17-34-23-8-5-4-7-22(23)32-33-34)21-12-10-20(11-13-21)30-27(37)24-9-6-15-40-24/h4-16,18,26H,17H2,1-3H3,(H,30,37)(H,31,38)
Structural Information
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
Secondary Indication (Change)	Decrease
Secondary Indication (Type of Inhibition)	Percentage Inhibition [ 26 % ]
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
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.