Fsp3-enriched Library was designed to take into account the increased importance of molecular complexity and presence of chiral centers in organic compounds, thus increasing their potential to be suitable drug candidates and efficiently fill up so far uncovered biologically relevant chemical space.
Life Chemicals Fsp3-enriched Library contains 27,000 drug-like stock compounds.
The Library was designed as a result of a better understanding of importance of molecular complexity and the presence of chiral centers in organic compounds, which enhances their potential to be suitable drug candidates.
Recently it has been shown that the mean Fsp3 (Fsp3 = number of sp3 hybridized carbons / total carbon count) goes up from 0.36 for 2.2 million molecules in drug discovery phase to 0.47 for 1,179 approved drugs. Combined with low molecular weight and ClogP values the higher Fsp3 count leads to higher bioavailability and specificity of compounds, thus making them more attractive for drug discovery process. The PAINS and in-house developed toxicophore and undesired functionalities filtering were also applied. In order to create Fsp3-enriched Library we have selected molecules with the following physicochemical characteristics derived as a result of combined analysis of publications on this subject1-5:
|Fsp3-enriched Library||Range||Average Value|
|Molecular Weight||150 - 450 Da||356,21 Da|
|TPSA||<140 Å2||82,52 Å2|
|Rotatable Bonds||≤ 8||4,82|
|Number of Carbonaromatics||≤ 1||0,69|
1. AstraZeneca J. Med. Chem. 2010, 53, 7709-7714
2. GSK, Drug Discovery Today, V.16, Numbers 3/4, Feb. 2011
3. Broad Institute of Harvard and MIT, PNAS November 2, 2010, vol. 107, no. 44, 18787-18792
4. The Walter and Eliza Hall Institute of Medical Research, J. Med. Chem. 2010, 53, 2719-2740
5. Wyeth, J. Med. Chem. 2009, 52, 6752-6756