Fsp³-enriched Screening Compound Library

The Fsp3-enriched Screening Compound Library was designed in order to respond to recent findings that show the important role of molecular complexity and chiral centers of organic compounds in their potential to become suitable drug candidates.

In a recent study, it has been shown that the mean Fsp3 (saturation degree Fsp3 = number of sp3 hybridized carbons / total carbon count) increases from 0.36 for 2.2 million molecules at the development stage to 0.47 for 1,179 of approved drugs. Combined with low molecular weight and ClogP values,  a  higher Fsp3 count leads to higher bioavailability and specificity of compounds, thus making them attractive for drug discovery process. 

In order to create this Library of drug-like sp3-enriched molecules, we have selected molecules from the Life Chemicals HTS Compound Collection with Fsp3 cut-off at 0.45 and the following physicochemical characteristics, derived as a result of combined analysis of publications on this subject [1–11]: 

Fsp3-enriched Library

Range

Average Value

Molecular weight

175 – 450

327

Fsp3

≥ 0.45

0.57

ClogP

< 4

1.6

TPSA

< 140 Å2

74 Å2

H-acceptors

≤ 8

3.7

H-donors

≤ 4

1.4

Rotatable bonds

≤ 8

4.6

Number of carbonaromatics

≤ 1

0.44

The PAINS filter together with our in-house developed toxicophore and undesired functionalities filters were also applied. The Library contains over 51,000 sp3-rich non-flat screening compounds.

The compound selection can be customized based on your requirements, cherry-picking is available. Pre-plated set based on this Screening Library is also offered. For more details, please, consult our Pre-plated Focused Libraries. Please, contact us at orders@lifechemicals.com for any additional information and price quotations.

References

  1. AstraZeneca J. Med. Chem. 2010, 53, 7709–7714.
  2. GSK, Drug Discov. Today, 2011, 16, 3/4.
  3. Broad Institute of Harvard and MIT, PNAS 2010, 107, 44, 1878718792.
  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.
  6. Yang Y. et al. J. Med. Chem. 2010, 53, 7709-7714.
  7. Ritchie T. J. et al. Drug Discov. Today 2011, 16 (3-4), 164-171.
  8. Clemons P. A. et al. PNAS 2010, 107 (44), 18787-18792.
  9. Baell J. B.; Holloway G. A. J. Med. Chem. 2010, 53, 2719-2740.
  10. Lovering F.; Bikker J.; Humblet C. J. Med. Chem. 2009, 52, 6752-6756.
  11. Troelsen NS et al. Angew Chem Int Ed Engl. 2019