Structure details of probe ABT-724 and control A-769
| ABT-724 | A-769 | |
|---|---|---|
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| IUPAC name | 1-((7,9-diaza-bicyclo[4.3.0]nona-1,3,5,7-tetraen-8-yl)-methyl)-4-(pyridin-2-yl)-piperazine | 1-((7,9-diaza-bicyclo[4.3.0]nona-1,3,5,7-tetraen-8-yl)-methyl)-4-(3-methylsulfanyl-pyridin-2-yl)-piperazine |
| Molecular weight | 293.2 | 339.15 g/mol |
| SMILES | C1CN(CCN1Cc1nc2ccccc2[nH]1)c1ccccn1 | CSc1cccnc1N1CCN(CC1)Cc1nc2ccccc2[nH]1 |
| InChi | InChI=1S/C17H19N5/c1-2-6-15-14(5-1)19-16(20-15)13-21-9-11-22(12-10-21)17-7-3-4-8-18-17/h1-8H,9-13H2,(H,19,20) | InChI=1S/C18H21N5S/c1-24-16-7-4-8-19-18(16)23-11-9-22(10-12-23)13-17-20-14-5-2-3-6-15(14)21-17/h2-8H,9-13H2,1H3,(H,20,21) |
| InChi key | FRPJGTNLZNXQEX-UHFFFAOYSA-N | CWIBKFSDMFUDFD-UHFFFAOYSA-N |
| Molecular formular | C17H19N5 | C18H21N5S |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 4 | 4 |
| Number of hydrogen bond acceptors | 4 | 4 |
| Number of hydrogen bond donors | 1 | 1 |