Table 1.
Drug-like properties and pan assay interference compounds (PAINS) filtering of identified hits from the SANCDB and analogs from the PubChem database.
| Compound ID | Chemical Formula | Lipinski’s Rule of Five (RO5) | PAINS | ||||
|---|---|---|---|---|---|---|---|
| Mol. wt | HBA | HBD | nRB | LogP | |||
| SANC00364 | C22H30O6 | 390.2 | 6 | 2 | 3 | 3.9 | Fail |
| SANC00365 | C21H28O6 | 376.2 | 6 | 2 | 3 | 3.6 | Fail |
| SANC00367 | C27H30O5 | 434.2 | 5 | 2 | 4 | 5.0 | Pass |
| SANC00369 | C27H30O6 | 450.2 | 6 | 3 | 4 | 5.4 | Fail |
| SANC00371 | C25H32O4 | 396.2 | 4 | 1 | 5 | 5.2 | Pass |
| SANC00372 | C27H30O5 | 434.2 | 5 | 2 | 5 | 4.7 | Pass |
| SANC00373 | C27H30O6 | 450.2 | 6 | 3 | 5 | 5.0 | Fail |
| CID126461286 | C21H20N4O3S | 408.1 | 7 | 3 | 5 | 0.8 | Pass |
| CID126462623 | C23H25F3N4O2 | 446.2 | 6 | 1 | 7 | -0.4 | Pass |
| CID126465495 | C25H25N3O2S | 431.2 | 5 | 1 | 7 | 1.8 | Pass |