Molecule ID: mol17322
SMILES: Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCN(C)Cc4ccc(Cl)cc4)c3)c(=O)n12
InChI: InChI=1S/C34H37ClN8OS/c1-22-20-45-30-16-28(23(2)40-33-29(17-36)32(37)38-21-39-33)31(34(44)43(22)30)26-8-5-7-25(15-26)19-42(4)14-6-13-41(3)18-24-9-11-27(35)12-10-24/h5,7-12,15-16,20-21,23H,6,13-14,18-19H2,1-4H3,(H3,37,38,39,40)/t23-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.50 | OCHEM | 2 » 1 |
| 7.50 | Baltruschat ChEMBL | 2 » 1 |
| 8.80 | OCHEM | 1 » 0 |
| 8.80 | Baltruschat ChEMBL | 1 » 0 |