The basic requirements for the compounds that are supposed to penetrate the blood-brain barrier are somewhat different from those for the majority of drug discovery projects. Alongside the known problem with delivery of the large and non-polar compounds and their penetrability through the cell membrane, the other issue arises as well: small and polar compounds are not able to pass the Blood-Brain Barrier. Chemspace CNS-focused library comprises quite small, non-polar compounds that are also free from PAINS/toxic fragments and aggregators.
All compounds accord with the followinf physchem limitations:
― MW ≤ 450
― SlogP ≤ 5
― HBD count ≤ 4
― HBA count ≤ 8
― RB count ≤ 8
― H-bond count ≤ 8
― pKa 6.5-10.5, neutral or basic compounds
― TPSA 40-100 Å2
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| PhysChem Profile | |||
|---|---|---|---|
| Min | Max | Median | |
| 11 | Heavy Atoms count | 34 | 23 |
| 151 | MW | 449 | 331 |
| -1.4 | SlogP | 5 | 2.4 |
| 2 | HBA count | 8 | 5 |
| 0 | HBD count | 3 | 1 |
| 0 | RB count | 8 | 5 |
| 0 | fsp3 | 1 | 0.44 |
| 40 | TPSA | 100 | 58 |
| 0 | Rings count | 6 | 3 |
