Table 2 Predicted pK a values of the ionisable functional groups on (-)-balanol and its analogues
From: Exploration of charge states of balanol analogues acting as ATP-competitive inhibitors in kinases
Analogue | Marvin estimates of pK a | |||||
|---|---|---|---|---|---|---|
N1 | C5′OH | C4′′OH | C6′′OH | C10′OH | C15′′O2H | |
1 | 9.65 | 8.58 | 7.94 | 6.52 | 7.22 | 2.98 |
1a | 8.22 | 8.74 | 7.77 | 6.51 | 7.18 | 2.98 |
1c | 9.37 | 8.55 | 7.93 | 6.52 | 7.22 | 2.98 |
1d | 6.20 | 8.62 | 7.96 | 6.73 | 7.28 | 2.98 |
1e | 6.20 | 8.62 | 7.96 | 6.73 | 7.28 | 2.98 |