57294-95-8Relevant academic research and scientific papers
Development of a pharmacophore model for histamine H3 receptor antagonists, using the newly developed molecular modeling program SLATE
De Esch,Mills,Perkins,Romeo,Hoffmann,Wieland,Leurs,Menge,Nederkoorn,Dean,Timmerman
, p. 1666 - 1674 (2001)
New molecular modeling tools were developed to construct a qualitative pharmacophore model for histamine H3 receptor antagonists. The program SLATE superposes ligands assuming optimum hydrogen bond geometry. One or two ligands are allowed to flex in the procedure, thereby enabling the determination of the bioactive conformation of flexible H3 antagonists. In the derived model, four hydrogen-bonding site points and two hydrophobic pockets available for binding antagonists are revealed. The model results in a better understanding of the structure-activity relationships of H3 antagonists. To validate the model, a series of new antagonists was synthesized. The compounds were designed to interact with all four hydrogen-bonding site points and the two hydrophobic pockets simultaneously. These ligands have high H3 receptor affinity, thereby illustrating how the model can be used in the design of new classes of H3 antagonists.
Aminolysis of aryl N-ethyl thionocarbamates: Cooperative effects of atom pairs O and S on the reactivity and mechanism
Oh, Hyuck Keun,Oh, Ji Young,Sung, Dae Dong,Lee, Ikchoon
, p. 5624 - 5629 (2007/10/03)
The aminolysis reactions of aryl N-ethyl thionocarbamates (ETNC/EtHN-C(=S)-OC6H4Z) with benzylamines (XC 6H4CH2NH2) in acetonitrile are investigated at 30.0 °C. The rate of ETNC is slower b
