Molecule ID: mol17319
SMILES: Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12
InChI: InChI=1S/C32H40N8OS/c1-20(2)16-38(5)25-9-11-39(12-10-25)17-23-7-6-8-24(13-23)29-26(14-28-40(32(29)41)21(3)18-42-28)22(4)37-31-27(15-33)30(34)35-19-36-31/h6-8,13-14,18-20,22,25H,9-12,16-17H2,1-5H3,(H3,34,35,36,37)/t22-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.80 | OCHEM | 2 » 1 |
| 6.80 | Baltruschat ChEMBL | 2 » 1 |
| 9.70 | OCHEM | 1 » 0 |
| 9.70 | Baltruschat ChEMBL | 1 » 0 |