Molecule ID: mol17317
SMILES: Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCN(CCN5CCOCC5)CC4)c3)c(=O)n12
InChI: InChI=1S/C32H39N9O2S/c1-22-20-44-28-17-26(23(2)37-31-27(18-33)30(34)35-21-36-31)29(32(42)41(22)28)25-5-3-4-24(16-25)19-40-10-8-38(9-11-40)6-7-39-12-14-43-15-13-39/h3-5,16-17,20-21,23H,6-15,19H2,1-2H3,(H3,34,35,36,37)/t23-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.40 | OCHEM | 2 » 1 |
| 5.40 | Baltruschat ChEMBL | 2 » 1 |
| 8.40 | OCHEM | 1 » 0 |
| 8.40 | Baltruschat ChEMBL | 1 » 0 |