ML188

Category	SARS-CoV
CAS	1417700-13-0
Description	ML188 is a non-covalent SARS-CoV 3CLpro inhibitor with IC50 of 1.5 μM.

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Synonyms	(R)-N-(4-(tert-Butyl)phenyl)-N-(2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl)furan-2-carboxamide
IUPAC Name	N-[(1R)-2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide
Molecular Weight	433.54
Molecular Formula	C26H31N3O3
Canonical SMILES	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
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
InChIKey	JXGIYKRRPGCLFV-JOCHJYFZSA-N
Purity	98.35%
Solubility	In vitro: 10 mM in DMSO
Appearance	White to off-white (Solid)
Storage	Powder: -20°C: 3 years 4°C: 2 years In solvent: -80°C: 6 months -20°C: 1 month
Complexity	644
Exact Mass	433.23654186
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. Cell Viability Assay Cell Line: Vero E6 cells (mock-infected or infected with SARS-CoV) Concentration: 3, 4, 5, 8,10, 15, 20, 30 Incubation Time: 48 hour Result: Against mock-infected and SARS-CoV infected cells
In Vivo	ML188 (0-30 μM; 48 hours) effectively inhibit SARS-CoV replication in cell culture.
Target	SARS-CoV; Virus Protease
XLogP3-AA	5