Formula: C8H6FNO4In 2005 ,《Theoretical and Experimental Design of Atypical Kinase Inhibitors: Application to p38 MAP Kinase》 appeared in Journal of Medicinal Chemistry. The author of the article were McClure, Kim F.; Abramov, Yuriy A.; Laird, Ellen R.; Barberia, John T.; Cai, Weiling; Carty, Thomas J.; Cortina, Santo R.; Danley, Dennis E.; Dipesa, Alan J.; Donahue, Kathleen M.; Dombroski, Mark A.; Elliott, Nancy C.; Gabel, Christopher A.; Han, Seungil; Hynes, Thomas R.; LeMotte, Peter K.; Mansour, Mahmoud N.; Marr, Eric S.; Letavic, Michael A.; Pandit, Jayvardhan; Ripin, David B.; Sweeney, Francis J.; Tan, Douglas; Tao, Yong. The article conveys some information:
Mimics of the benzimidazolone nucleus found in inhibitors of p38 kinase are proposed, and their theor. potential as bioisosteres is described. A set of calculated descriptors relevant to the anticipated binding interaction for the fragments 1-methyl-1H-benzotriazole, 3-methylbenzo[d]isoxazole, and 3-methyl[1,2,4]triazolo[4,3-a]pyridine, pyridine, and 1,3-dimethyl-1,3-dihydro-benzoimidazol-2-one are reported. The design considerations and synthesis of p38 inhibitors based on these H-bond acceptor fragments is detailed. Comparative evaluation of the pyridine-, benzimidazolone-, benzotriazole-, and triazolopyridine-based inhibitors shows the triazoles I and II to be significantly more potent exptl. than the benzimidazolone after which they were modeled. An X-ray crystal structure of II bound to the active site shows that the triazole group serves as the H-bond acceptor but unexpectedly as a dual acceptor, inducing movement of the crossover connection of p38α. The computed descriptors for the hydrophobic and π-π interaction capacities were the most useful in ranking potency. In the experimental materials used by the author, we found Methyl 4-fluoro-3-nitrobenzoate(cas: 329-59-9Formula: C8H6FNO4)
Methyl 4-fluoro-3-nitrobenzoate(cas: 329-59-9) belongs to methyl benzoate. Methyl benzoate reacts at both the ring and the ester, depending on the substrate. Electrophiles attack the ring, illustrated by acid-catalysed nitration with nitric acid to give methyl 3-nitrobenzoate.Formula: C8H6FNO4
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