Structure details of probe BAY1125976 and control BAY-940
| BAY1125976 | BAY-940 | |
|---|---|---|
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| IUPAC name | 8-(4-(1-amino-cyclobutyl)-phenyl)-9-phenyl-1,2,7-triaza-bicyclo[4.3.0]nona-2,4,6,8-tetraene-3-carboxamide | 8-(4-(1-amino-cyclobutyl)-phenyl)-9-phenyl-1,2,7-triaza-bicyclo[4.3.0]nona-2,4,6,8-tetraen-5-ol |
| Molecular weight | 383.17 g/mol | 356.16 g/mol |
| SMILES | C1CC(C1)(c1ccc(cc1)c1c(c2ccccc2)n2c(ccc(C(N)=O)n2)n1)N | C1CC(C1)(c1ccc(cc1)c1c(c2ccccc2)n2c(c(ccn2)O)n1)N |
| InChi | InChI=1S/C23H21N5O/c24-22(29)18-11-12-19-26-20(21(28(19)27-18)16-5-2-1-3-6-16)15-7-9-17(10-8-15)23(25)13-4-14-23/h1-3,5-12H,4,13-14,25H2,(H2,24,29) | InChI=1S/C22H20N4O/c23-22(12-4-13-22)17-9-7-15(8-10-17)19-20(16-5-2-1-3-6-16)26-21(25-19)18(27)11-14-24-26/h1-3,5-11,14,27H,4,12-13,23H2 |
| InChi key | JBGYKRAZYDNCNV-UHFFFAOYSA-N | DSWFCCRSSVVRIR-UHFFFAOYSA-N |
| Molecular formular | C23H21N5O | C22H20N4O |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 4 | 3 |
| Number of hydrogen bond acceptors | 5 | 4 |
| Number of hydrogen bond donors | 4 | 3 |