Molecule ID: mol17325
SMILES: Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCCN(C)Cc4ccccc4)c3)c(=O)n12
InChI: InChI=1S/C35H40N8OS/c1-24-22-45-31-18-29(25(2)40-34-30(19-36)33(37)38-23-39-34)32(35(44)43(24)31)28-14-10-13-27(17-28)21-42(4)16-9-8-15-41(3)20-26-11-6-5-7-12-26/h5-7,10-14,17-18,22-23,25H,8-9,15-16,20-21H2,1-4H3,(H3,37,38,39,40)/t25-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.00 | OCHEM | 2 » 1 |
| 7.00 | Baltruschat ChEMBL | 2 » 1 |
| 9.10 | OCHEM | 1 » 0 |
| 9.10 | Baltruschat ChEMBL | 1 » 0 |