Molecule ID: mol17316
SMILES: Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)CC(C)C)CC4)c3)c(=O)n12
InChI: InChI=1S/C33H42N8OS/c1-21(2)16-39(5)17-24-9-11-40(12-10-24)18-25-7-6-8-26(13-25)30-27(14-29-41(33(30)42)22(3)19-43-29)23(4)38-32-28(15-34)31(35)36-20-37-32/h6-8,13-14,19-21,23-24H,9-12,16-18H2,1-5H3,(H3,35,36,37,38)/t23-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.00 | OCHEM | 2 » 1 |
| 8.00 | Baltruschat ChEMBL | 2 » 1 |
| 9.80 | OCHEM | 1 » 0 |
| 9.80 | Baltruschat ChEMBL | 1 » 0 |