CCF0058981

Category	SARS-CoV
CAS	2708934-53-4
Description	CCF0058981, a non-covalent SARS-CoV-2 3CLpro (SC2) inhibitor (IC50 = 68 nM), can inhibit SARS-CoV-1 3CLpro (SC1) with an IC50 of 19 nM. It has antiviral efficacy and has the potential to study COVID-19.

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Synonyms	CCF981; ML300-based SC inhibitor 41; N-(4-(1H-Imidazol-5-yl)phenyl)-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)acetamide
IUPAC Name	2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide
Molecular Weight	442.90
Molecular Formula	C24H19ClN6O
Canonical SMILES	C1=CC=C2C(=C1)N=NN2CC(=O)N(CC3=CC(=CC=C3)Cl)C4=CC=C(C=C4)C5=CN=CN5
InChI	InChI=1S/C24H19ClN6O/c25-19-5-3-4-17(12-19)14-30(20-10-8-18(9-11-20)22-13-26-16-27-22)24(32)15-31-23-7-2-1-6-21(23)28-29-31/h1-13,16H,14-15H2,(H,26,27)
InChIKey	NQTRFDLUODRJKC-UHFFFAOYSA-N
Purity	≥98%
Solubility	Soluble in DMSO
Appearance	Light Brown to Brown Solid
Storage	Store at 2-8°C
Complexity	630
Exact Mass	442.1308869
In Vitro	CCF0058981 (CCF981) has cytopathic effect (CPE) inhibition (EC50=497 nM) and plaque reduction (EC50=558 nM) in vitro viral replication. CCF0058981 has the 50% cytotoxic concentration (CC50) in the CPE antiviral assay of > 50 μM. CCF0058981 has a T1/2 of 21.1 min, a CLlnt of 141 mL/min·kg in Human liver microsomes.
Target	SARS-CoV; Virus Protease
XLogP3-AA	4.2