146137-79-3Relevant articles and documents
Synthesis of 5-cyanoindazole and 1-methyl and 1-aryl-5-cyanoindazoles
Halley, Frank,Sava, Xavier
, p. 1199 - 1207 (1997)
5-Cyanoindazoles are conveniently prepared in two to three steps from commercially available 5-bromo-2-fluorobenzaldehyde.
A 3 - ethyl -4 - fluoro phenyl nitrile of preparation method (by machine translation)
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Paragraph 0008; 0009, (2019/01/08)
The invention discloses a 3 - ethyl - 4 - fluoro phenyl nitrile of preparation method, the method to the fluoro phenyl nitrile as the starting material, through the hydroformylation, Wittig reaction, obtaining the catalytic hydrogenation. (by machine tran
Computationally-guided optimization of a docking hit to yield catechol diethers as potent anti-HIV agents
Bollini, Mariela,Domaoal, Robert A.,Thakur, Vinay V.,Gallardo-Macias, Ricardo,Spasov, Krasimir A.,Anderson, Karen S.,Jorgensen, William L.
supporting information; experimental part, p. 8582 - 8591 (2012/02/02)
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)