Table 3.
ADME evaluation of 3a-o.
| Molecule | MWa | H-bond acceptorsb | H-bond donorsc | TPSAd | WLOGPe | GI Absorptionf | Lipinski violationsg | PAINS alertsh | |
|---|---|---|---|---|---|---|---|---|---|
| 3a | 383.55 | 2 | 3 | 88.74 | 5.12 | High | 1 | 1 | |
| 3b | 411.63 | 2 | 3 | 88.74 | 5.73 | High | 1 | 1 | |
| 3c | 413.58 | 3 | 3 | 97.97 | 5.13 | High | 0 | 1 | |
| 3d | 397.58 | 2 | 3 | 88.74 | 5.43 | High | 1 | 1 | |
| 3e | 397.58 | 2 | 3 | 88.74 | 4.83 | High | 0 | 1 | |
| 3f | 432.02 | 2 | 3 | 88.74 | 5.49 | High | 1 | 1 | |
| 3g | 401.54 | 3 | 3 | 88.74 | 5.68 | High | 1 | 1 | |
| 3h | 389.63 | 2 | 3 | 88.74 | 5.12 | High | 0 | 1 | |
| 3i | 462.45 | 2 | 3 | 88.74 | 5.88 | High | 1 | 1 | |
| 3j | 452.44 | 2 | 3 | 88.74 | 6.42 | Low | 1 | 1 | |
| 3k | 397.58 | 2 | 3 | 88.74 | 5.43 | High | 1 | 1 | |
| 3l | 418.34 | 2 | 3 | 88.74 | 5.77 | High | 1 | 1 | |
| 3m | 401.54 | 3 | 3 | 88.74 | 5.68 | High | 1 | 1 | |
| 3n | 425.63 | 2 | 3 | 88.74 | 6.24 | Low | 1 | 1 | |
| 3o | 411.6 | 2 | 3 | 88.74 | 5.03 | High | 1 | 1 | |
aMolecular weight.
bHydrogen bond acceptor.
cHydrogen bond donor.
dTotal polar surface area.
eLogarithm of partition coefficient between n-octanol and water.
fGastrointestinal absorption.
gViolations of Lipinski’s rule of five.
hPAINS (Pan-assay interference compounds) alert.
Synthesized compounds’ codes were written in bold text.