Structural motifs with high content of sp3-hybridized carbon atoms are widespread in clinically evaluated compounds.1 Indeed, increasing mean Fsp3 of screening collections, called “escape from flatland,”2 has been a way to positively influence ADMET profiles.
Following the notion, we created a library of saturated fragments. The library contains 1356 compounds that comply with “Rule of Three” and has favorable physicochemical profiles (Figure 1, left). Similarity analysis revealed high dissimilarity to the commercially available fragment sets (Figure 1, right).
Figure 1. Distribution of Fsp3(left) and similarity analysis (right) of C saturated fragments.
Physicochemical profiles of UORSY saturated fragments:
100<MW<300; HbA≤3; HbD≤3; logP≤3; RotBonds≤3; ChiralCenters≤4.
UORSY saturated fragments are available in stock and could be delivered within 2 weeks in any customer-preferred format: as powders, dry films or DMSO solutions formatted in vials, 96 or 384-well plates. All compounds have a minimum purity of 90% assessed by 1H NMR; analytical data is provided.
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1 Morley et al, Drug Discovery Today, 2013, 18, 1221–1227
2 Lovering et al, J. Med. Chem. 2009, 52, 6752–6756
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