Table 2 Predicted physicochemical parameters of the designed inhibitors and a referenced drug (Lumateperone)
S/N | Molecular formula | Molecular weight g/mol | No of rotatable bonds | No of H-bond acceptors | No of H-bond donors | Total polar surface area | AlogP | WLOGP | Lipinski violations |
|---|---|---|---|---|---|---|---|---|---|
39a | C20H21N4 | 317.41 | 3 | 1 | 2 | 47.26 | 1.94 | 1.03 | 0 |
39b | C20H19Cl2N4 | 386.3 | 3 | 1 | 2 | 47.26 | 3.25 | 2.34 | 0 |
39c | C20H20FN4 | 335.4 | 3 | 2 | 2 | 47.26 | 2.08 | 1.59 | 0 |
39d | C21H20F3N4 | 385.41 | 4 | 4 | 2 | 47.26 | 2.96 | 3.2 | 0 |
39e | C20H20N5O2 | 362.41 | 4 | 3 | 2 | 93.08 | 1.85 | 0.94 | 0 |
39f | C21H23N4 | 331.43 | 3 | 1 | 2 | 47.26 | 2.25 | 1.34 | 0 |
39g | C22H25N4 | 345.46 | 3 | 1 | 2 | 47.26 | 2.56 | 1.65 | 0 |
39h | C20H21N4O3 | 365.41 | 3 | 4 | 5 | 107.95 | 1.06 | 0.15 | 0 |
39i | C20H21N4O | 333.41 | 3 | 2 | 3 | 67.49 | 1.65 | 0.74 | 0 |
39j | C21H23N4O | 347.43 | 4 | 2 | 2 | 56.49 | 1.95 | 1.04 | 0 |
39k | C21H29N4 | 337.48 | 3 | 2 | 2 | 47.26 | 2.32 | 1.41 | 0 |
39l | C21H21N4O2 | 361.42 | 4 | 3 | 3 | 84.56 | 1.64 | 0.73 | 0 |
39m | C22H25N4 | 345.46 | 3 | 1 | 2 | 47.26 | 2.64 | 1.73 | 0 |
Lumateperone (referenced drug) | C24H28FN3O | 393.5 | 5 | 3 | 0 | 26.79 | 3.92 | 3.19 | 0 |