1417700-10-7

Basic information

• Product Name: C₂₃H₂₉N₅O₃
• CAS NO: 1417700-10-7
• Molecular Weight: 423.515
• Mol File: 1417700-10-7.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: C₂₃H₂₉N₅O₃(CAS DataBase Reference)
• NIST Chemistry Reference: C₂₃H₂₉N₅O₃(1417700-10-7)
• EPA Substance Registry System: C₂₃H₂₉N₅O₃(1417700-10-7)

Safety Data

• Hazardous Substances Data: 1417700-10-7(Hazardous Substances Data)

Upstream product

• 16681-68-8 1H-1,2,3-triazole-4⁽⁵⁾-carbaldehyde 
• 88-14-2 2-furanoic acid 
• 119072-55-8 tert-butylisonitrile 
• 769-92-6 4-tert-Butylaniline 

Relevant articles and documents

Discovery, synthesis, and structure-based optimization of a series of N -(tert -Butyl)-2-(N -arylamido)-2-(pyridin-3-yl) acetamides (ML188) as potent noncovalent small molecule inhibitors of the severe acute respiratory syndrome coronavirus (SARS-CoV) 3CL protease

A high-throughput screen of the NIH molecular libraries sample collection and subsequent optimization of a lead dipeptide-like series of severe acute respiratory syndrome (SARS) main protease (3CLpro) inhibitors led to the identification of probe compound ML188 (16-(R), (R)-N-(4-(tert-butyl)phenyl)-N- (2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl)furan-2-carboxamide, Pubchem CID: 46897844). Unlike the majority of reported coronavirus 3CLpro inhibitors that act via covalent modification of the enzyme, 16-(R) is a noncovalent SARS-CoV 3CLpro inhibitor with moderate MW and good enzyme and antiviral inhibitory activity. A multicomponent Ugi reaction was utilized to rapidly explore structure-activity relationships within S1′, S 1, and S2 enzyme binding pockets. The X-ray structure of SARS-CoV 3CLpro bound with 16-(R) was instrumental in guiding subsequent rounds of chemistry optimization. 16-(R) provides an excellent starting point for the further design and refinement of 3CLpro inhibitors that act by a noncovalent mechanism of action.