Structure details of probe BAY-179 and control BAY-070
| BAY-179 | BAY-070 | |
|---|---|---|
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| IUPAC name | 8-((4-(4-(7-oxa-bicyclo[4.3.0]nona-1,3,5,8-tetraen-8-yl)-thiazol-2-yl)-piperidin-1-yl)-methyl)-2,7,9-triaza-bicyclo[4.3.0]nona-1(6),2,4,8-tetraene | 8-((4-(4-(9-methyl-7,9-diaza-bicyclo[4.3.0]nona-1,3,5,7-tetraen-8-yl)-thiazol-2-yl)-piperidin-1-yl)-methyl)-2,7,9-triaza-bicyclo[4.3.0]nona-1(6),2,4,8-tetraene |
| Molecular weight | 415.2 g/mol | 429.2 g/mol |
| SMILES | C1CN(CCC1c1nc(cs1)c1cc2ccccc2o1)Cc1nc2c(cccn2)[nH]1 | Cn1c2ccccc2nc1c1csc(C2CCN(CC2)Cc2nc3c(cccn3)[nH]2)n1 |
| InChi | InChI=1S/C23H21N5OS/c1-2-6-19-16(4-1)12-20(29-19)18-14-30-23(26-18)15-7-10-28(11-8-15)13-21-25-17-5-3-9-24-22(17)27-21/h1-6,9,12,14-15H,7-8,10-11,13H2,(H,24,25,27) | InChI=1S/C23H23N7S/c1-29-19-7-3-2-5-16(19)26-22(29)18-14-31-23(27-18)15-8-11-30(12-9-15)13-20-25-17-6-4-10-24-21(17)28-20/h2-7,10,14-15H,8-9,11-13H2,1H3,(H,24,25,28) |
| InChi key | JOCPQSJABURDDD-UHFFFAOYSA-N | LNFBDNPYXZMUEM-UHFFFAOYSA-N |
| Molecular formular | C23H21N5OS | C23H23N7S |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 4 | 4 |
| Number of hydrogen bond acceptors | 5 | 5 |
| Number of hydrogen bond donors | 1 | 1 |