Table 2.
Physicochemical profiles of the lead compounds and the reference compound using Qikprop.
| Compound Identifier | MW | SASA | HBA | HBD | PSA | RO5 |
|---|---|---|---|---|---|---|
| CID-122178506 | 276.29 | 492.310 | 7.6 | 5 | 111.360 | 0 |
| CID-57930781 | 262.27 | 478.545 | 7.6 | 5 | 111.298 | 0 |
| CID-16723073 | 280.258 | 482.612 | 7.6 | 5 | 112.376 | 0 |
| CID-472632 | 277.28 | 489.838 | 9.1 | 5 | 128.212 | 0 |
| CID-44396095 | 283.24 | 484.955 | 7.4 | 4 | 109.498 | 0 |
| CMX521 | 323.308 | 542.358 | 11.8 | 7 | 169.66 | 1 |
MW: Molecular weight (g/mol); Total solvent accessible surface area (SASA) (300.0–1000.0 Å); HBA: number of hydrogen bond acceptors (2–20); HBD: number of hydrogen bond donors (0–6); PSA: Polar Surface Area (7–200 Å2); RO5 - Lipinski’s rule of five.