Molecule ID: mol17314
SMILES: Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CNCCN4CCOCC4)c3)c(=O)n12
InChI: InChI=1S/C28H32N8O2S/c1-18-16-39-24-13-22(19(2)34-27-23(14-29)26(30)32-17-33-27)25(28(37)36(18)24)21-5-3-4-20(12-21)15-31-6-7-35-8-10-38-11-9-35/h3-5,12-13,16-17,19,31H,6-11,15H2,1-2H3,(H3,30,32,33,34)/t19-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.70 | OCHEM | 2 » 1 |
| 4.70 | Baltruschat ChEMBL | 2 » 1 |
| 9.60 | OCHEM | 1 » 0 |
| 9.60 | Baltruschat ChEMBL | 1 » 0 |