Chemical Information
Antiviral agent ID	DrugRepV_4748
Antiviral agent name	sodium (2S)-2-[(2S)-2-{[({1-[(tert-butoxy)carbonyl]piperidin-4-yl}oxy)carbonyl]amino}-4-methylpentanamido]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
IUPAC Name	sodium (2S)-2-[(2S)-2-{[({1-[(tert-butoxy)carbonyl]piperidin-4-yl}oxy)carbonyl]amino}-4-methylpentanamido]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
SMILES (canonical)	[Na+].CC(C)C[C@H](NC(=O)OC1CCN(CC1)C(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S([O-])(=O)=O
Molecular Formula	C24H41N4NaO10S
Molecular Weight (g/mol)	600.66
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 (Mode of viral infection)	Adsorption
Secondary Indication (Viral titer)	0.01 MOI
Secondary Indication (Mode of drug delivery)	Culture
Secondary Indication (Drug concentration)	0.4 μM
Secondary Indication (Cell based assay)	FRET protease assay
Secondary Indication (Change)	Decrease
Secondary Indication (Type of Inhibition)	IC50 [ 50 % ]
Reference	Galasiti Kankanamalage AC, Kim Y, Damalanka VC, Rathnayake AD, Fehr AR, Mehzabeen N, Battaile KP, Lovell S, Lushington GH, Perlman S, Chang KO, Groutas WC..Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element..Eur J Med Chem. 2018 Apr 25;150:334-346. doi: 10.1016/j.ejmech.2018.03.004. Epub 2018 Mar 6. PubMed PMID:29544147
Comment	The mechanism of action of the compounds and the structural determinants associated with binding were illuminated using X-ray crystallography.