Table 4.
ADME parameters and binding scores (to JAK) for compounds (a)~(h) in Figure 7.
| Name | CHEMB-L4082803 | CHEMB- L4294196 |
CHEMB- L3634692 |
CHEMB- L1834876 |
CHEMB-L1667991 | CHEMB- L205924 |
CHEMB- L561971 |
CHEMB-L3397399 |
|---|---|---|---|---|---|---|---|---|
| Binding score | −11.2 | −9.9 | −9.4 | −9.3 | −9.0 | −9.4 | −9.4 | −9.4 |
| MW (g/mol) | 464.42 | 405.40 | 400.42 | 425.47 | 340.33 | 326.34 | 326.34 | 344.36 |
| GI absorption | Low | High | High | High | High | High | High | High |
| Lipinski’s rule violation | - | - | - | - | - | - | - | - |
| Bioavailability score | 0.55 | 0.55 | 0.55 | 0.55 | 0.56 | 0.55 | 0.55 | 0.55 |
The above compounds were docked with PDB 6DBN, and their ADME parameters were predicted by SwissADME. The calculation of GI absorption is based on the research of Daina A et al. [48]. Lipinski’s rule is ① MW ≤ 500, ② MLOGP ≤ 4.15, ③ N or O ≤ 10, ④ NH or OH ≤ 5. The reference value of Bioavailability score recommended by Martin YC. is “falls from 85% if the polar surface area (PSA) is ≤ 75 Å2, to 56% if 75 < PSA < 150 Å2, to 11% if PSA is ≥150 Å2” [49].