Table 3.
Chemical structures and physicochemical properties of JNK inhibitors TRYP-Ox and IQ-1 and their ketone precursors TRYP and IQ-18.
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|---|---|---|---|---|
| Property | Compounds | |||
| TRYP | TRYP-Ox | IQ-1 | IQ-18 | |
| Formula | C15H8N2O2 | C15H9N3O2 | C15H9N3O | C15H8N2O |
| M.W. | 248.24 | 263.25 | 247.25 | 232.24 |
| Heavy atoms | 19 | 20 | 19 | 18 |
| Fraction Csp3 | 0 | 0 | 0 | 0 |
| Rotatable bonds | 0 | 0 | 0 | 0 |
| H-bond acceptors | 3 | 4 | 4 | 3 |
| H-bond donors | 0 | 1 | 1 | 0 |
| MR | 70.77 | 74.77 | 72.4 | 68.41 |
| tPSA | 51.96 | 67.48 | 58.37 | 42.85 |
| Log P | 2.16 | 2.01 | 2.52 | 2.57 |
Log P, lipophilicity (consensus Log Po/w); M.W., molecular weight (g/mol); MR, molar refractivity; tPSA, topological polar surface area (Å2).