Chemical Information
Antiviral agent ID	DrugRepV_4851
Antiviral agent name	N-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-N-[(thiophen-3-yl)methyl]acetamido]phenyl}propanamide
IUPAC Name	N-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-N-[(thiophen-3-yl)methyl]acetamido]phenyl}propanamide
SMILES (canonical)	CCC(=O)NC1=CC=C(C=C1)N(CC1=CSC=C1)C(=O)CN1N=NC2=CC=CC=C12
Molecular Formula	C22H21N5O2S
Molecular Weight (g/mol)	419.5
InChl	InChI=1S/C22H21N5O2S/c1-2-21(28)23-17-7-9-18(10-8-17)26(13-16-11-12-30-15-16)22(29)14-27-20-6-4-3-5-19(20)24-25-27/h3-12,15H,2,13-14H2,1H3,(H,23,28)
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)	3.1 ± 0.3 μM
Secondary Indication (Change)	Decrease
Secondary Indication (Type of Inhibition)	IC50 [ 50 % ]
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.