Molecule ID: mol17320
SMILES: Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)Cc5ccccn5)CC4)c3)c(=O)n12
InChI: InChI=1S/C35H39N9OS/c1-23-21-46-31-16-29(24(2)41-34-30(17-36)33(37)39-22-40-34)32(35(45)44(23)31)27-8-6-7-26(15-27)19-43-13-10-25(11-14-43)18-42(3)20-28-9-4-5-12-38-28/h4-9,12,15-16,21-22,24-25H,10-11,13-14,18-20H2,1-3H3,(H3,37,39,40,41)/t24-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.00 | OCHEM | 2 » 1 |
| 7.00 | Baltruschat ChEMBL | 2 » 1 |
| 9.00 | OCHEM | 1 » 0 |
| 9.00 | Baltruschat ChEMBL | 1 » 0 |