TABLE 2.
Structure, activity, and molecular descriptors of a hydroxyquinoline compound seriesa
 | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Cmpd | Cmpd name | EC50 (μM) for E. coli |
FC | MW (g mol−1) | clogP | PSA (Å2) | Fsp3 | RSC | HWI | |
| WT | ΔtolC | |||||||||
| 12 | ID-0366 | >50 | 0.644 | >50 | 248.49 | 3.55 | 33.1 | 0.00 | 3 | 623 |
| 13 | Chloroxine | >50 | 14.9 | >6.73 | 214.05 | 2.84 | 33.1 | 0.00 | 4 | 476 |
| 14 | Broxyquinoline | 3.72 | 0.168 | 22.1 | 302.95 | 3.08 | 33.1 | 0.00 | 4 | 476 |
| 15 | ID-0763 | 16.1 | 1.41 | 11.4 | 224.06 | 2.36 | 33.1 | 0.00 | 4 | 370 |
| 16 | Cloxyquin | 11.7 | 2.17 | 5.39 | 179.6 | 2.24 | 33.1 | 0.00 | 4 | 370 |
| 17 | Clioquinol | 2.64 | 0.560 | 4.72 | 305.5 | 2.67 | 33.1 | 0.00 | 4 | 476 |
a
Cmpd, compound; WT, wild type; FC, fold change; PSA, polar surface area; Fsp3, ratio of sp3 hybridized carbon atoms to total carbon atoms; RSC, resonant structure count; HWI, hyper-Wiener index.