Table 7 The molecular descriptor value of the SAHA standard ligand and modified ligand.
Ligand | Molecular weight | LogP | n ON1 | n OHNH2 | TPSA | n rotb | Drug likeness | Drug score |
|---|---|---|---|---|---|---|---|---|
SAHA | 264.325 | 2.467 | 5 | 3 | 78.42 | 8 | -8.87 | 0.35 |
1a | 288.351 | 2.391 | 6 | 3 | 80.04 | 8 | -8.5 | 0.36 |
1b | 303.366 | 1.467 | 7 | 4 | 106.07 | 8 | -10.6 | 0.1 |
1c | 294.399 | 3.022 | 6 | 3 | 80.04 | 8 | -8.17 | 0.35 |
1d | 306.341 | 2.555 | 6 | 4 | 80.04 | 8 | -9.56 | 0.35 |
1e | 304.35 | 1.912 | 7 | 4 | 100.27 | 8 | -8.3 | 0.36 |
1f | 414.247 | 3.474 | 6 | 3 | 80.04 | 8 | -8.02 | 0.29 |
2a | 407.474 | 3.306 | 8 | 4 | 109.14 | 10 | -7.4 | 0.26 |
2b | 422.489 | 2.382 | 9 | 5 | 135.17 | 10 | -9.54 | 0.07 |
2c | 413.522 | 3.937 | 8 | 4 | 109.14 | 10 | -7.12 | 0.25 |
2d | 425.464 | 3.469 | 8 | 5 | 109.14 | 10 | -8.5 | 0.24 |
2e | 423.473 | 2.826 | 9 | 5 | 129.37 | 10 | -7.23 | 0.27 |
2f | 533.37 | 4.389 | 8 | 4 | 109.14 | 10 | -6.98 | 0.17 |