81743-91-1

Basic information

• Product Name: 2-(4-Methoxyphenyl)-1,2-benzisoselenazol-3(2H)-one
• Synonyms: 2-(4-Methoxyphenyl)-1,2-benzisoselenazol-3(2H)-one
• CAS NO: 81743-91-1
• Molecular Formula: C₁₄H₁₁NO₂Se
• Molecular Weight: 304.2026
• Mol File: 81743-91-1.mol
• Article Data: 15

Chemical Properties

• Boiling Point: 456.1°Cat760mmHg
• Flash Point: 229.6°C
• Appearance: /
• Density: g/cm³
• Vapor Pressure: 1.67E-08mmHg at 25°C
• CAS DataBase Reference: 2-(4-Methoxyphenyl)-1,2-benzisoselenazol-3(2H)-one(CAS DataBase Reference)
• NIST Chemistry Reference: 2-(4-Methoxyphenyl)-1,2-benzisoselenazol-3(2H)-one(81743-91-1)
• EPA Substance Registry System: 2-(4-Methoxyphenyl)-1,2-benzisoselenazol-3(2H)-one(81743-91-1)

Safety Data

• Hazardous Substances Data: 81743-91-1(Hazardous Substances Data)

Usage

InChI:InChI=1/C14H11NO2Se/c1-17-11-8-6-10(7-9-11)15-14(16)12-4-2-3-5-13(12)18-15/h2-9H,1H3

Upstream product

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• 1441-85-6 2-(chloroseleno)benzoyl chloride 
• 36684-49-8 2-iodo-N-(4-methoxyphenyl)benzamide 

Downstream Products

• 106663-71-2 bis[2-(4-methoxyphenylcarbamoyl)phenyl] diselenide 
• 110109-55-2 2-(p-methylphenylthioseleno)-4'-methoxybenzanilide 

Relevant articles and documents

Structure-Guided Discovery of the Novel Covalent Allosteric Site and Covalent Inhibitors of Fructose-1,6-Bisphosphate Aldolase to Overcome the Azole Resistance of Candidiasis

Fructose-1,6-bisphosphate aldolase (FBA) represents an attractive new antifungal target. Here, we employed a structure-based optimization strategy to discover a novel covalent binding site (C292 site) and the first-in-class covalent allosteric inhibitors

Discovery and Mechanism of SARS-CoV-2 Main Protease Inhibitors

The emergence of a new coronavirus, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), presents an urgent public health crisis. Without available targeted therapies, treatment options remain limited for COVID-19 patients. Using medicinal chemistry and rational drug design strategies, we identify a 2-phenyl-1,2-benzoselenazol-3-one class of compounds targeting the SARS-CoV-2 main protease (Mpro). FRET-based screening against recombinant SARS-CoV-2 Mpro identified six compounds that inhibit proteolysis with nanomolar IC50 values. Preincubation dilution experiments and molecular docking determined that the inhibition of SARS-CoV-2 Mpro can occur by either covalent or noncovalent mechanisms, and lead E04 was determined to inhibit Mpro competitively. Lead E24 inhibited viral replication with a nanomolar EC50 value (844 nM) in SARS-CoV-2-infected Vero E6 cells and was further confirmed to impair SARS-CoV-2 replication in human lung epithelial cells and human-induced pluripotent stem cell-derived 3D lung organoids. Altogether, these studies provide a structural framework and mechanism of Mpro inhibition that should facilitate the design of future COVID-19 treatments.

Benzisoselenazolone derivative, preparation method and application in anti-coronavirus drugs

The invention belongs to the technical field of anti-coronavirus drug discovery, discloses a benzisoselenazolone derivative, a preparation method and application of the benzisoselenazolone derivativein coronavirus resistance, and relates to synthesis of a