Molecule ID: mol17074
SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChI: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.10 | OCHEM | 1 » 0 |
| 3.10 | Baltruschat ChEMBL | 1 » 0 |
| 3.36 | Baltruschat ChEMBL | 1 » 0 |
| 3.49 | AttenGpKa training set | 1 » 0 |
| 3.76 | OCHEM | 1 » 0 |
| 3.80 | Baltruschat ChEMBL | 1 » 0 |
| 4.68 | AttenGpKa training set | 0 » -1 |
| 4.70 | OCHEM | 0 » -1 |
| 4.70 | Baltruschat ChEMBL | 0 » -1 |
| 4.83 | OCHEM | 0 » -1 |
| 5.40 | OCHEM | -1 » -2 |
| 5.40 | Baltruschat ChEMBL | -1 » -2 |
| 5.50 | Baltruschat ChEMBL | -1 » -2 |
| 5.60 | OCHEM | -1 » -2 |
| 5.60 | Baltruschat ChEMBL | -1 » -2 |
| 5.61 | AttenGpKa training set | -1 » -2 |