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In Silico Prediction of Metabolism A Review of Oxidative N-Dealkylation Biotransformations.pdf

pdf fileLong A; Murray E; Rydberg P;

Drugs containing secondary or tertiary amines commonly undergo metabolic reactions such as nitrone formation, lactam formation or oxidative N-dealkylation. Recent work on a knowledge-based expert system has focused on the refinement of existing biotransformations and the development of new ones in order to capture such knowledge more accurately. The formation of lactams is a well-studied route for aza-alicyclic compounds, for example substrates such as indeloxazine and meptazinol; however, literature evidence suggested that lactams, cyclic thioamides and cyclic amidines do not undergo such biotransformations. Oxidative N-dealkylation, including ring opening type reactions, are also an important metabolic route in mammalian xenobiotic metabolism and the reaction is of wide scope for secondary and tertiary amine substrates.

Presented by Ernest Murray at the 2012 European ISSX conference, Holland; 17th - 21st June 2012.

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