895572-35-7

Upstream product

• 453565-55-4 5-fluorobenzene-1,3-dicarbonitrile 
• 895572-34-6 5-(5-chloro-2-methoxyphenoxy)isophthalonitrile 
• 3743-23-5 5-chloro-2-methoxyphenol 

Downstream Products

• 1351862-43-5 5-(5-chloro-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)isophthalonitrile 
• 1351861-76-1 5-(2-(2-bromoethoxy)-5-chlorophenoxy)isophthalonitrile 

Relevant academic research and scientific papers

CATECHOL DIETHERS AS POTENT ANTI-HIV AGENTS

The present invention is directed to novel catechol diether compounds, pharmaceutical compositions therefrom and methods for inhibiting reverse transcriptase and treating HIV infections, especially included drug resistant strains of HIV 1 and 2 and/or sec

Computationally-guided optimization of a docking hit to yield catechol diethers as potent anti-HIV agents

A 5-μM docking hit has been optimized to an extraordinarily potent (55 pM) non-nucleoside inhibitor of HIV reverse transcriptase. Use of free energy perturbation (FEP) calculations to predict relative free energies of binding aided the optimizations by identifying optimal substitution patterns for phenyl rings and a linker. The most potent resultant catechol diethers feature terminal uracil and cyanovinylphenyl groups. A halogen bond with Pro95 likely contributes to the extreme potency of compound 42. In addition, several examples are provided illustrating failures of attempted grafting of a substructure from a very active compound onto a seemingly related scaffold to improve its activity. (Figure presented)

CHEMICAL COMPOUNDS

This invention relates to biaryl ether derivatives of formula (I), wherein R1, R3, R4, X, W, Y and m are defined in the description, and to compositions containing them and the uses of such derivatives. The compounds of th