Chemical Information
Antiviral agent ID	DrugRepV_4890
Antiviral agent name	N-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-N-[(tert-butylcarbamoyl)(thiophen-3-yl)methyl]acetamido]phenyl}cyclohexanecarboxamide
IUPAC Name	N-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-N-[(tert-butylcarbamoyl)(thiophen-3-yl)methyl]acetamido]phenyl}cyclohexanecarboxamide
SMILES (canonical)	CC(C)(C)NC(=O)C(N(C(=O)CN1N=NC2=CC=CC=C12)C1=CC=C(NC(=O)C2CCCCC2)C=C1)C1=CSC=C1
Molecular Formula	C31H36N6O3S
Molecular Weight (g/mol)	572.73
InChl	InChI=1/C31H36N6O3S/c1-31(2,3)33-30(40)28(22-17-18-41-20-22)37(27(38)19-36-26-12-8-7-11-25(26)34-35-36)24-15-13-23(14-16-24)32-29(39)21-9-5-4-6-10-21/h7-8,11-18,20-21,28H,4-6,9-10,19H2,1-3H3,(H,32,39)(H,33,40)
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 [ 21 % ]
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.