ML188

ML188 is a Potent Noncovalent Small Molecule Inhibitor of the Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) 3CL Protease. The X-ray structure of SARS-CoV 3CLpro bound with ML188 was instrumental in guiding subsequent rounds of chemistry optimization. ML188 provides an excellent starting point for the further design and refinement of 3CLpro inhibitors that act by a noncovalent mechanism of action.

Product information

CAS Number: 1417700-13-0

Molecular Weight: 433.54

Formula: C26H31N3O3

Synonym:

ML188

ML-188

ML 188

Chemical Name: N-[(1R)-2-(tert-Butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide

Smiles: CC(C)(C)C1C=CC(=CC=1)N([C@H](C1=CN=CC=C1)C(=O)NC(C)(C)C)C(=O)C1=CC=CO1

InChiKey: JXGIYKRRPGCLFV-JOCHJYFZSA-N

InChi: 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

Technical Data

Appearance: Solid Power.

Purity: ≥98% (or refer to the Certificate of Analysis)

Solubility: Soluble in DMSO

Shipping Condition: Shipped under ambient temperature as non-hazardous chemical or refer to Certificate of Analysis

Storage Condition: Dry, dark and -20 ^oC for 1 year or refer to the Certificate of Analysis.

Shelf Life: ≥12 months if stored properly.

Stock Solution Storage: 0 - 4 ^oC for 1 month or refer to the Certificate of Analysis.

Drug Formulation: To be determined.

HS Tariff Code: 382200

How to use

In Vitro:

ML188 (0-30 μM; 48 hours) effectively inhibit SARS-CoV replication in cell culture. Probe ML188 is a modest molecular weight SARS-CoV 3CLpro inhibitor with demonstrated antiviral activity and a non-covalent mechanism of action. ML188 yields an antiviral EC50 value ranging from 12.9 to 13.4 μM in mock-infected and SARS-CoV infected cells

References:

1. Berry M, Fielding B, Gamieldien J. Human coronavirus OC43 3CL protease and the potential of ML188 as a broad-spectrum lead compound: homology modelling and molecular dynamic studies. BMC Struct Biol. 2015 Apr 28;15:8. doi: 10.1186/s12900-015-0035-3. PMID: 25928480; PMCID: PMC4411765.
2. Jacobs J, Zhou S, Dawson E, Daniels JS, Hodder P, Tokars V, Mesecar A, Lindsley CW, Stauffer SR. Discovery of non-covalent inhibitors of the SARS main proteinase 3CLpro. 2010 Oct 30 [updated 2013 Feb 28]. In: Probe Reports from the NIH Molecular Libraries Program [Internet]. Bethesda (MD): National Center for Biotechnology Information (US); 2010–. PMID: 23658941.

Products are for research use only. Not for human use.