Table 1.
Calculated descriptors related to the Lipinski’s rules and the Veber’s rules, referred to the 1a, 2a previously discovered mTAAR5 antagonists and to the newly screened compounds 1 and 2. a cLogP as the logarithmic ratio of the octanol–water partitioning coefficient, b MW as the molecular weight of compounds, c HBA represents the number of H-bonding acceptor groups, d HBD represents the number of H-bonding donor groups, e nRot_bonds as number of rotable bonds, f TPSA represents the topological polar surface area.
| Compound | cLogP a | MW b | HBA c | HBD d | nRot_bond e | TPSA f |
|---|---|---|---|---|---|---|
| 1a | 5.05 | 430 | 5 | 0 | 6 | 34.17 |
| 2a | 4.67 | 405 | 5 | 1 | 9 | 48.95 |
| 1 | 3.07 | 350 | 4 | 1 | 7 | 35.58 |
| 2 | 1.64 | 343 | 6 | 1 | 5 | 54.04 |