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Issue 9, 2012
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A matched molecular pair analysis of in vitro human microsomal metabolic stability measurements for heterocyclic replacements of di-substituted benzene containing compounds – identification of those isosteres more likely to have beneficial effects

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Abstract

A matched molecular pair analysis (MMPA) was used to study the classic medicinal chemistry transformation of a di-substituted benzene into a heterocyclic ring. Matched pairs were identified for 45 heterocyclic transforms (5 and 6 membered rings) and in vitro human microsomal stability analysed. Of these, 12 transforms showed significant beneficial increase in stability, suggesting these heterocycles as preferred changes during compound optimisation.

Graphical abstract: A matched molecular pair analysis of in vitro human microsomal metabolic stability measurements for heterocyclic replacements of di-substituted benzene containing compounds – identification of those isosteres more likely to have beneficial effects

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Supplementary files

Article information


Submitted
12 Jun 2012
Accepted
11 Jul 2012
First published
16 Jul 2012

Med. Chem. Commun., 2012,3, 1164-1169
Article type
Concise Article

A matched molecular pair analysis of in vitro human microsomal metabolic stability measurements for heterocyclic replacements of di-substituted benzene containing compounds – identification of those isosteres more likely to have beneficial effects

A. G. Dossetter, A. Douglas and C. O'Donnell, Med. Chem. Commun., 2012, 3, 1164
DOI: 10.1039/C2MD20155K

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