137583-05-2Relevant articles and documents
From Experiments to a Fast Easy-to-Use Computational Methodology to Predict Human Aldehyde Oxidase Selectivity and Metabolic Reactions
Cruciani, Gabriele,Milani, Nicolò,Benedetti, Paolo,Lepri, Susan,Cesarini, Lucia,Baroni, Massimo,Spyrakis, Francesca,Tortorella, Sara,Mosconi, Edoardo,Goracci, Laura
, p. 360 - 371 (2018)
Aldehyde oxidase (AOX) is a molibdo-flavoenzyme that has raised great interest in recent years, since its contribution in xenobiotic metabolism has not always been identified before clinical trials, with consequent negative effects on the fate of new potential drugs. The fundamental role of AOX in metabolizing xenobiotics is also due to the attempt of medicinal chemists to stabilize candidates toward cytochrome P450 activity, which increases the risk for new compounds to be susceptible to AOX nucleophile attack. Therefore, novel strategies to predict the potential liability of new entities toward the AOX enzyme are urgently needed to increase effectiveness, reduce costs, and prioritize experimental studies. In the present work, we present the most up-to-date computational method to predict liability toward human AOX (hAOX), for applications in drug design and pharmacokinetic optimization. The method was developed using a large data set of homogeneous experimental data, which is also disclosed as Supporting Information.
SUBSTITUTED 2H-[1,2,4]TRIAZOLO[4,3-A]PYRAZINES AS GSK-3 INHIBITORS
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Page/Page column 27, (2010/02/11)
The invention relates to compounds of formula (I) prodrugs thereof, and the pahrmaceutically acceptabel salts of the compounds and prodrugs, wherein Ra, Rb, R1 and R2 are as defined herein; pharmaceutical compositions thereof; and uses thereof.
Substituted 4-amino[1,2,4]triazolo[4,3-a] quinoxalines
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Page/Page column 12, (2010/02/08)
The present invention provides compounds of formula (I) the prodrugs thereof, and the pharmaceutically acceptable salts of the compounds and prodrugs, wherein Ra, Rb, R1, and R2 are as defined herein; pharmaceutical compositions thereof; and uses thereof.