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Analysis of approaches to anti-tuberculosis compounds

Sara Motamen, and Ronald J. Quinn*
Griffith Institute for Drug Discovery, Griffith University, Nathan QLD 4111, Australia

In this analysis, we evaluated 1271 synthetic anti-tubercular compounds and 39 TB drugs / clinical candidates using their physiochemical properties.

Log P-MW as well as log P-PSA provided the largest discrimination. Our analysis revealed that log P is a critical property showing the most difference between successful TB drugs and the synthetic compounds. A huge shift to larger values for log P was observed among the synthetic compounds compared to TB drugs. The second most apparent variation was PSA and we analyzed log P against PSA. Combining the 3 parameters, log P, MW and PSA as the three important properties arising from this analysis. We propose  a new TB space with more appropriate values of MW  ≤  500, -4 ≤ clog P ≤ 3 and 30 ≤ PSA ≤ 140 Å.

The proposed TB space may be a useful and reliable guide to design new anti-TB compounds.