ADME Data (June 2021)

[danaklug]

New ADME data has been uploaded and added to the master sheet. Data with structures below:

[MFernflower]

@danaklug this mostly covers the gen 1 core (the 5+5 ring system) do we plan on getting ADME for the 5+6 gen 2 ring systems?

[danaklug]

@MFernflower If we can!

[danaklug]

LogD has been added - see above for amended diagram, and below for some of my observations based on these data.

• The saturated core leads to improved solubility (978 v 865), but can still be a problem for metabolism.
• The sulfoxide, sulfone, and dimethylamide (838, 837, 974) have the lowest LogD and best overall ADME profile of all compounds tested (unfortunately, none are active).
• 865 looks the best to me in terms of a balance of good ADME and potency (868 looking okay as well).
• 864 is interesting because we have a very similar compound (975, p-CN instead of m-CN) with MRSA MIC = 4. I would suggest 975 is a high priority for ADME assessment, as well as some other compounds with the 5+6 core.

[danielgedder]

Closing: data incorporated into wiki: https://github.com/opensourceantibiotics/Series-2-Diarylimidazoles/wiki/Metabolic-Clearance-Data