Table 1.
Chemical properties of Z3, ZZ3 and its derivatives created by SwissBioisostere [16]; molecular weight (MW, Da), number of rotatable bonds (RB), number of H-bond acceptors (HBA), number of H-bond donors (HBD), octanol-water partition coefficient (LogP), and polar surface area (PSA) evaluated by SwissADME [17].
| Ligand | MW | RB | HBA | HBD | LogP | PSA |
|---|---|---|---|---|---|---|
| Z3 | 431.0 | 8 | 3 | 1 | 4.65 | 3.33 |
| ZZ3 | 402.9 | 6 | 3 | 1 | 4.24 | 3.12 |
| ZZ3_II | 402.9 | 7 | 3 | 2 | 4.24 | 3.11 |
| ZZ3_III | 417.0 | 7 | 3 | 1 | 4.45 | 3.22 |
| ZZ3_IV | 388.9 | 6 | 3 | 2 | 4.04 | 3.01 |
| ZZ3_V | 374.9 | 5 | 3 | 2 | 3.83 | 2.87 |
| ZZ3_VI | 403.9 | 7 | 3 | 1 | 4.24 | 3.09 |
| ZZ3_VII | 389.9 | 6 | 3 | 1 | 4.04 | 2.96 |
| ZZ3_VIII | 375.9 | 5 | 3 | 2 | 3.83 | 2.82 |
| ZZ3_IX | 417.0 | 7 | 3 | 1 | 4.45 | 3.21 |
| ZZ3_X | 418.9 | 6 | 4 | 2 | 3.42 | 3.11 |
| ZZ3_XI | 418.9 | 6 | 4 | 2 | 3.42 | 3.09 |
| ZZ3_XII | 418.9 | 6 | 4 | 2 | 3.42 | 3.17 |
| ZZ3_XIII | 417.0 | 6 | 3 | 1 | 4.45 | 3.25 |
| ZZ3_XIV | 417.0 | 6 | 3 | 1 | 4.45 | 3.24 |
| ZZ3_XV | 417.0 | 6 | 3 | 1 | 4.45 | 3.27 |