Chemical Information | |
Antiviral agent ID | DrugRepV_4770 | |
Antiviral agent name | sodium (2S)-2-[(2S)-2-[({[1-(ethoxycarbonyl)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-(ethoxycarbonyl)piperidin-4-yl]oxy}carbonyl)amino]-4-methylpentanamido]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate | |
SMILES (canonical) | [Na+].CCOC(=O)N1CCC(CC1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S([O-])(=O)=O | |
Molecular Formula | C22H37N4NaO10S | |
Molecular Weight (g/mol) | 572.61 | |
Structural Information | |
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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 (Mode of viral infection) | Adsorption
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Secondary Indication (Viral titer) | 0.01 MOI
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Secondary Indication (Mode of drug delivery) | Culture
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Secondary Indication (Drug concentration) | 8.8 μM
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Secondary Indication (Cell based assay) | FRET protease assay
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Secondary Indication (Change) | Decrease
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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
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Comment | The mechanism of action of the compounds and the structural determinants associated with binding were illuminated using X-ray crystallography.
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