Structure details of probe BAY-091 and control BAY-0361
| BAY-091 | BAY-0361 | |
|---|---|---|
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| IUPAC name | 2-(4-cyano-3-(4-(2-fluoro-3-methyl-phenyl)-phenyl)-2,9-diaza-bicyclo[4.4.0]deca-1(6),2,4,7,9-pentaen-5-ylamino)-butanoic acid | 2-(4-cyano-3-(4-(2-fluoro-3-methyl-phenyl)-phenyl)-2,9-diaza-bicyclo[4.4.0]deca-1(6),2,4,7,9-pentaen-5-ylamino)-butanoic acid |
| Molecular weight | 440.16 g/mol | 440.16 g/mol |
| SMILES | CC[C@H](C(O)=O)Nc1c(C#N)c(c2ccc(cc2)c2cccc(C)c2F)nc2cnccc12 | CC[C@@H](C(O)=O)Nc1c(C#N)c(c2ccc(cc2)c2cccc(C)c2F)nc2cnccc12 |
| InChi | InChI=1S/C26H21FN4O2/c1-3-21(26(32)33)30-25-19-11-12-29-14-22(19)31-24(20(25)13-28)17-9-7-16(8-10-17)18-6-4-5-15(2)23(18)27/h4-12,14,21H,3H2,1-2H3,(H,30,31)(H,32,33)/t21-/m1/s1 | InChI=1S/C26H21FN4O2/c1-3-21(26(32)33)30-25-19-11-12-29-14-22(19)31-24(20(25)13-28)17-9-7-16(8-10-17)18-6-4-5-15(2)23(18)27/h4-12,14,21H,3H2,1-2H3,(H,30,31)(H,32,33)/t21-/m0/s1 |
| InChi key | DVIVLYHDLNAXAT-OAQYLSRUSA-N | DVIVLYHDLNAXAT-NRFANRHFSA-N |
| Molecular formular | C26H21FN4O2 | C26H21FN4O2 |
| Number of chiral centres | 1 | 1 |
| Number of rotational bonds | 7 | 7 |
| Number of hydrogen bond acceptors | 6 | 6 |
| Number of hydrogen bond donors | 2 | 2 |