Table 3.
Molecular Descriptors of the Lipophilic FQs
| Name | Chemical Formula | MWt | Henry’s law | tPSA (Ų) | C log P | CMR | HB/D | HB/A |
|---|---|---|---|---|---|---|---|---|
| 3a | C21H20FN3O6 | 429.13 | 1.56 | 130.68 | 4.93 | 11.01 | 2 | 7 |
| 3b | C21H20FN3O6 | 429.13 | 1.56 | 130.68 | 4.93 | 11.01 | 2 | 7 |
| 3c | C21H20FN3O6 | 429.13 | 1.56 | 130.68 | 4.93 | 11.94 | 2 | 7 |
| 3d | C22H22FN3O7 | 459.14 | 1.56 | 139.91 | 4.90 | 11.63 | 2 | 8 |
| 3e | C23H24FN3O8 | 489.45 | 1.56 | 149.14 | 4.14 | 12.24 | 2 | 9 |
| 3f | C21H20FN3O5 | 413.4 | 1.56 | 121.45 | 5.51 | 10.86 | 2 | 6 |
| 4a | C21H22FN3O4 | 399.42 | 4.64 | 104.89 | 3.62 | 10.77 | 4 | 8 |
| 4b | C21H22FN3O4 | 399.42 | 4.64 | 104.89 | 3.62 | 10.77 | 4 | 8 |
| 4c | C21H22FN3O4 | 399.42 | 4.64 | 104.89 | 3.62 | 10.77 | 4 | 8 |
| 4d | C22H24FN3O5 | 429.44 | 4.64 | 114.12 | 3.59 | 11.38 | 4 | 9 |
| 4e | C23H26FN3O6 | 459.47 | 4.64 | 123.35 | 2.83 | 12.00 | 4 | 10 |
| 4d | C21H22FN3O3 | 383.42 | 4.64 | 95.66 | 4.19 | 10.61 | 4 | 7 |
| 5a | C21H19FN4O4 | 410.4 | 5.53 | 94.80 | 4.39 | 10.73 | 1 | 9 |
| 5b | C21H19FN4O4 | 410.4 | 5.53 | 94.80 | 4.39 | 10.73 | 1 | 9 |
| 5c | C21H19FN4O4 | 410.4 | 5.53 | 94.80 | 4.39 | 10.73 | 1 | 9 |
| 5f | C21H19FN4O3 | 394.4 | 5.53 | 85.57 | 4.76 | 10.57 | 1 | 8 |
| Doxorubicin | C27H29NO11 | 543.52 | 34.30 | 206.07 | 0.06 | 13.33 | 7 | 12 |
| Vosaroxin | C18H19N5O4S | 401.44 | 0.00 | 106.83 | -1.67 | 10.43 | 2 | 9 |
Chemical descriptors were calculated by using CS ChemDrawUltra V.11 software. Where MR: the Molar refractivity, CMR, calculated molar refractivity; Henry's Law: the inverse of the logarithm of Henry's law constant [-log (H)] (no units), MWt, molecular weight; and tPSA, topological polar surface area based on fragment contribution; Ų, Square angstroms; H-B, hydrogen bond; cLogP, the partition coefficient for n-octanol/water; All structures were drawn by using CS ChemDraw Ultra V.6.