Structure details of probe BI 99179 and control BI 99990
| BI 99179 | BI 99990 | |
|---|---|---|
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| IUPAC name | 1-(3-((methyl-(4-(7-oxa-9-aza-bicyclo[4.3.0]nona-1,3,5,8-tetraen-8-yl)-phenyl)-amino)-formyl)-cyclopentylamino)-propan-1-one | (1S,3R)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentanecarboxamide |
| Molecular weight | 391.2 g/mol | 391.2 g/mol |
| SMILES | CCC(N[C@H]1CC[C@H](C1)C(N(C)c1ccc(cc1)c1nc2ccccc2o1)=O)=O | CCC(N[C@@H]1CC[C@@H](C1)C(N(C)c1ccc(cc1)c1nc2ccccc2o1)=O)=O |
| InChi | InChI=1S/C23H25N3O3/c1-3-21(27)24-17-11-8-16(14-17)23(28)26(2)18-12-9-15(10-13-18)22-25-19-6-4-5-7-20(19)29-22/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,24,27)/t16-,17+/m1/s1 | InChI=1S/C23H25N3O3/c1-3-21(27)24-17-11-8-16(14-17)23(28)26(2)18-12-9-15(10-13-18)22-25-19-6-4-5-7-20(19)29-22/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,24,27)/t16-,17+/m0/s1 |
| InChi key | YNFDIGJKJPNFFD-SJORKVTESA-N | YNFDIGJKJPNFFD-DLBZAZTESA-N |
| Molecular formular | C23H25N3O3 | C23H25N3O3 |
| Number of chiral centres | 2 | 2 |
| Number of rotational bonds | 7 | 5 |
| Number of hydrogen bond acceptors | 6 | 3 |
| Number of hydrogen bond donors | 1 | 1 |