ChemDiv introduces the “Soluble Diversity” approach which is intended for the design of high quality libraries of soluble drug-like compounds that are focused against various biological targets and may be valuable tool for hit discovery in new in vitro and ex vivo assays.
The main aim of this set is to improve biophysical properties including solubility and drug-like properties of the screening set while maintain its chemical diversity. We anticipate that this set will address the undesired „supra-molecular‟ phenomena in the in vitro/ex vivo assays associated with aggregation, precipitation or formation of colloidal systems.
In designing our “soluble diversity” set, we relied on several key points, namely:
- Predicted high solubility of compounds (logSW > -2.0).
- High diversity of substances. The current set is built around 500 diverse scaffolds to yield a library of 10K compounds.
- Novelty. A special effort has been made to select compounds and scaffolds with good IP potential.
- High chemical quality. The special rules of ChemDiv‟s medchem filters ensure the high quality of selected drug-like molecules. All unwanted chemotypes or compounds bearing reactive groups were removed (e.g. Michael acceptors, redox agents, polyaromatics, epoxides, quinones, etc.).
- Good physico-chemical properties of compounds selected. A variety of criteria was considered for this library selection; among those are:
- MW ≤ 450
- ClogP < 5.0
- ClogD < 5.0
- RB < 10
- HBA < 10
- HBD ≤ 5
- PSA < 100
The excellent drug-like properties of the “soluble diversity” set confirm following figures illustrating the physico-chemical properties of compound selected.