Chemical Information
Antiviral agent ID	DrugRepV_7834
Antiviral agent name	2-(benzotriazol-1-yl)-N-[4-(methylamino)phenyl]-N-(thiophen-3-ylmethyl)acetamide
IUPAC Name	2-(benzotriazol-1-yl)-N-[4-(methylamino)phenyl]-N-(thiophen-3-ylmethyl)acetamide
SMILES (canonical)	CNC1=CC=C(C=C1)N(CC2=CSC=C2)C(=O)CN3C4=CC=CC=C4N=N3
Molecular Formula	C20H19N5OS
Molecular Weight (g/mol)	377.5
InChl	InChI=1S/C20H19N5OS/c1-21-16-6-8-17(9-7-16)24(12-15-10-11-27-14-15)20(26)13-25-19-5-3-2-4-18(19)22-23-25/h2-11,14,21H,12-13H2,1H3
Structural Information
Clinical Information
Biological Information
Secondary Indication	Severe acute respiratory syndrome coronavirus (SARS-CoV) NA NA
Secondary Indication (Approaches)	Experimental
Secondary Indication (Methods)	In-vitro
Secondary Indication (Model system) [cell lines/ animal models]	Vero E6 cells
Secondary Indication (Mode of viral infection)	Adsorption
Secondary Indication (Mode of drug delivery)	Culture
Secondary Indication (Drug concentration)	2.1 μM
Secondary Indication (Change)	Decrease
Secondary Indication (Type of Inhibition)	IC50 [ 50 % ]
Reference	Turlington M, Chun A, Tomar S, Eggler A, Grum-Tokars V, Jacobs J, Daniels JS, Dawson E, Saldanha A, Chase P, Baez-Santos YM, Lindsley CW, Hodder P, Mesecar AD, Stauffer SR..Discovery of N-(benzo[1,2,3]triazol-1-yl)-N-(benzyl)acetamido)phenyl) carboxamides as severe acute respiratory syndrome coronavirus (SARS-CoV) 3CLpro inhibitors: identification of ML300 and noncovalent nanomolar inhibitors with an induced-fit binding..Bioorg Med Chem Lett. 2013 Nov 15;23(22):6172-7. doi: 10.1016/j.bmcl.2013.08.112. PMCID: PMC3878165. PMID:24080461
Comment	The X-ray structure of SARS-CoV 3CLpro bound with a ML300 analog highlights a unique induced-fit reorgani-zation of the S2–S4binding pockets leading to the first sub-micromolar noncovalent 3CLpro inhibitorsretaining a single amide bond.