Molecule ID: mol17324
SMILES: Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12
InChI: InChI=1S/C33H42N8O2S/c1-21-19-44-29-14-27(24(4)38-32-28(15-34)31(35)36-20-37-32)30(33(42)41(21)29)26-10-8-9-25(13-26)18-39(5)11-6-7-12-40-16-22(2)43-23(3)17-40/h8-10,13-14,19-20,22-24H,6-7,11-12,16-18H2,1-5H3,(H3,35,36,37,38)/t22-,23+,24-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.30 | OCHEM | 2 » 1 |
| 6.30 | Baltruschat ChEMBL | 2 » 1 |
| 8.90 | OCHEM | 1 » 0 |
| 8.90 | Baltruschat ChEMBL | 1 » 0 |