Structure details of probe BAY-7598 and control BAY-694
| BAY-7598 | BAY-694 | |
|---|---|---|
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| IUPAC name | 5-((5-oxo-2,3,4-triaza-bicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-yl)-methyl)-2-((4-(2-(tetrahydro-2H-pyran-4-yl)-ethoxy)-phenyl)-formyl)-cyclopentanecarboxylic acid | 5-((5-oxo-2,3,4-triaza-bicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-yl)-methyl)-2-((4-(2-(tetrahydro-2H-pyran-4-yl)-ethoxy)-phenyl)-formyl)-cyclopentanecarboxylic acid |
| Molecular weight | 506 g/mol | 506 g/mol |
| SMILES | C1COCCC1CCOc1ccc(cc1)C([C@H]1CC[C@@H](CN2C(c3ccccc3N=N2)=O)[C@@H]1C(O)=O)=O | C1COCCC1CCOc1ccc(cc1)C([C@@H]1CC[C@H](CN2C(c3ccccc3N=N2)=O)[C@H]1C(O)=O)=O |
| InChi | InChI=1S/C28H31N3O6/c32-26(19-5-8-21(9-6-19)37-16-13-18-11-14-36-15-12-18)23-10-7-20(25(23)28(34)35)17-31-27(33)22-3-1-2-4-24(22)29-30-31/h1-6,8-9,18,20,23,25H,7,10-17H2,(H,34,35)/t20-,23-,25-/m0/s1 | InChI=1S/C28H31N3O6/c32-26(19-5-8-21(9-6-19)37-16-13-18-11-14-36-15-12-18)23-10-7-20(25(23)28(34)35)17-31-27(33)22-3-1-2-4-24(22)29-30-31/h1-6,8-9,18,20,23,25H,7,10-17H2,(H,34,35)/t20-,23-,25-/m1/s1 |
| InChi key | ZGBAPSHWPBXEKN-OPHFCASCSA-N | ZGBAPSHWPBXEKN-QFZRFWILSA-N |
| Molecular formular | C28H31N3O6 | C28H31N3O6 |
| Number of chiral centres | 3 | 3 |
| Number of rotational bonds | 9 | 9 |
| Number of hydrogen bond acceptors | 11 | 11 |
| Number of hydrogen bond donors | 1 | 1 |