Structure Data Files of the below described libraries are available on request only. Please contact us at
. If you don’t find a library of your interest we will be happy to use our in-depth medicinal chemistry knowledge in different therapeutical areas to prepare a custom targeted library or focused set for you. We collaborate with renowned specialists from the industry in design of our libraries.
Antibacterial Library: 12 730 compounds. Comparison of the physicochemical properties of the known antibacterials with those of other drugs showed a huge difference in polarity of the molecules. Antibacterials tend to have much higher PSA when compared to drugs of similar surface area. Using filters of relative PSA > 35%, MW lower than 450 Da (14 HA), and cLogD7.4 < 1 we prepared a library of compounds which structures were rich in ionizable moieties such as zwitterions, carboxylic groups, as well as in multiple pharmacophores: OH, -SO2NH2, -CONH2, and -NHCONH-.
Ion Channel Library: 29 581 compounds. A major contribution to the library was made in the lead-oriented synthesis program at Enamine. Such project has already yielded 17 386 lead-like compounds built on novel scaffolds featuring saturated rings that have been recognized as potential ion channel blockers. The attribute of ion channel modulator is tertiary amino group. Additional compounds were added to the library after analysis of privileged motives of known ion channel blockers and after morphing of some recently discovered ion channel and TRPV1 modulators.