Molecule ID: mol17315
SMILES: Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)C)CC4)c3)c(=O)n12
InChI: InChI=1S/C29H34N8OS/c1-18-16-39-25-13-23(19(2)34-28-24(14-30)27(31)32-17-33-28)26(29(38)37(18)25)21-7-5-6-20(12-21)15-36-10-8-22(9-11-36)35(3)4/h5-7,12-13,16-17,19,22H,8-11,15H2,1-4H3,(H3,31,32,33,34)/t19-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.50 | OCHEM | 2 » 1 |
| 6.50 | Baltruschat ChEMBL | 2 » 1 |
| 9.50 | OCHEM | 1 » 0 |
| 9.50 | Baltruschat ChEMBL | 1 » 0 |