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|Title:||Exploring the directionality of 5-substitutions in a new series of 5-alkylaminopyrazolo[4,3-e]1,2,4-triazolo[1,5-c]pyrimidine as a strategy to design novel human A3 adenosine receptor antagonists|
|Citation:||Federico, S., Ciancetta, A., Sabbadin, D., Paoletta, S., Pastorin, G., Cacciari, B., Klotz, K.N., Moro, S., Spalluto, G. (2012-11-26). Exploring the directionality of 5-substitutions in a new series of 5-alkylaminopyrazolo[4,3-e]1,2,4-triazolo[1,5-c]pyrimidine as a strategy to design novel human A3 adenosine receptor antagonists. Journal of Medicinal Chemistry 55 (22) : 9654-9668. ScholarBank@NUS Repository. https://doi.org/10.1021/jm300899q|
|Abstract:||The structure-activity relationship (SAR) of new 5-alkylaminopyrazolo[4,3- e]1,2,4-triazolo[1,5-c]pyrimidines as antagonists of the A3 adenosine receptor (AR) was explored with the principal aim to establish the directionality of 5-substitutions inside the orthosteric binding site of the A3 AR. All the synthesized compounds showed affinity for the hA 3 AR from nanomolar to subnanomolar range. In particular, the most potent and selective antagonist presents an (S) α-phenylethylamino moiety at the 5 position (26, Ki hA3 = 0.3 nM). Using an in silico receptor-driven approach, we have determined the most favorable orientation of the substitutions at the 5 position of the pyrazolo[4,3-e]1,2,4- triazolo[1,5-c]pyrimidine (PTP) scaffold, opening the possibility for further derivatizations aimed at directing the N5 position toward the extracellular environment. © 2012 American Chemical Society.|
|Source Title:||Journal of Medicinal Chemistry|
|Appears in Collections:||Staff Publications|
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