Chemical Information
Antiviral agent ID	DrugRepV_7815
Antiviral agent name	ML188
IUPAC Name	N-[(1R)-2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide
SMILES (canonical)	CC(C)(C)C1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NC(C)(C)C)C(=O)C3=CC=CO3
SMILES (isomeric)	CC(C)(C)C1=CC=C(C=C1)N([C@H](C2=CN=CC=C2)C(=O)NC(C)(C)C)C(=O)C3=CC=CO3
Molecular Formula	C26H31N3O3
Molecular Weight (g/mol)	433.5
InChl	InChI=1S/C26H31N3O3/c1-25(2,3)19-11-13-20(14-12-19)29(24(31)21-10-8-16-32-21)22(18-9-7-15-27-17-18)23(30)28-26(4,5)6/h7-17,22H,1-6H3,(H,28,30)/t22-/m1/s1
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 (Duration of drug delivery)	48 hours
Secondary Indication (Drug concentration)	1.5 μM
Secondary Indication (Cell based assay)	Luminescent Cell Viability Assay
Secondary Indication (Change)	Decrease
Secondary Indication (Type of Inhibition)	IC50 [ 50 % ]
Reference	Jacobs J, Grum-Tokars V, Zhou Y, Turlington M, Saldanha SA, Chase P, Eggler A, Dawson ES, Baez-Santos YM, Tomar S, Mielech AM, Baker SC, Lindsley CW, Hodder P, Mesecar A, Stauffer SR..Discovery, synthesis, and structure-based optimization of a series of N-(tert-butyl)-2-(N-arylamido)-2-(pyridin-3-yl) acetamides (ML188) as potent noncovalent small molecule inhibitors of the severe acute respiratory syndrome coronavirus (SARS-CoV) 3CL protease..J Med Chem. 2013 Jan 24;56(2):534-46. doi: 10.1021/jm301580n. PMCID: PMC3569073. PMID:23231439
Comment	16-(R) provides an excellent starting point for the further design and refinement of 3CLpro inhibitors that act by a noncovalent mechanism of action.