CNS Compound Library from OTAVAchemicals has been designed as a special screening library containing compounds with high blood brain barrier (BBB) permeability.

This library contains 1,735 compounds with physicochemical properties preferable for BBB penetration and simultaneously suitable for oral administration.

There are many different drug targets expressed in brain tissue. The delivery of drugs to central nervous system (CNS) is complicated by blood brain barrier which controls entry of drugs into CNS. BBB is one of the most important factors limiting the development of drugs that specifically target brain disorders. Nowadays, BBB remains a bottleneck in brain drug discovery. Since the high-throughput screening introduction, many approaches for identification of compounds with good BBB permeability based on their physicochemical properties were proposed. We have combined best of them for design of OTAVAchemicals CNS Compound Library.

Compounds in this library have:

From the library were removed:

• compounds with carboxyl group^[5]
• compounds with reactive groups
• biologically unstable compounds
• compounds difficult for optimization
• compounds containing any atom different to O, N, C, H, Br, I, Cl, F, or S

1. van de Waterbeemd, H. et al. Estimation of blood-brain barrier crossing of drugs using molecular size and shape, and H-bonding descriptors. J. Drug Target. - 1998 – Vol. 6, p.151–165
2. Clark DE. In silico prediction of blood-brain barrier permeation. Drug Discov Today. - 2003 –Vol. 15; 8, p.927-33.
3. Kelder, J. et al. Polar molecular surface area as a dominating determinant for oral absorption and brain permeation of drugs. Pharm. Res. – 1999 – Vol.16, p. 1514–1519
4. Veber DF, Johnson SR, Cheng H-Y, Smith BR, Ward KW, Kopple KD. Molecular properties that influence the oral bioavailability of drug candidates. J Med Chem - 2002 – Vol. 45, p.2515–2623.
5. Pardridge, W. M. CNS drug design based on principles of blood-brain barrier transport. Journal of Neurochemistry, - 1998 – Vol. 70, p.1781–1792

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