Structure details of probe BAY-474 and control BAY-827
| BAY-474 | BAY-827 | |
|---|---|---|
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| IUPAC name | 2,6-dimethyl-4-(9-methyl-7,8-diaza-bicyclo[4.3.0]nona-1(6),2,4,8-tetraen-3-yl)-1,4-dihydro-pyridine-3,5-dicarbonitrile | 2-(4-chloro-phenyl)-6-methyl-4-(9-methyl-7,8-diaza-bicyclo[4.3.0]nona-1(6),2,4,8-tetraen-3-yl)-1,4-dihydro-pyridine-3,5-dicarbonitrile |
| Molecular weight | 289.1 g/mol | 385.9 g/mol |
| SMILES | CC1=C(C#N)C(C(C#N)=C(C)N1)c1ccc2c(c1)c(C)n[nH]2 | CC1=C(C#N)[C@H](C(C#N)=C(c2ccc(cc2)[Cl])N1)c1ccc2c(c1)c(C)n[nH]2 |
| InChi | InChI=1S/C17H15N5/c1-9-14(7-18)17(15(8-19)10(2)20-9)12-4-5-16-13(6-12)11(3)21-22-16/h4-6,17,20H,1-3H3,(H,21,22) | InChI=1S/C22H16ClN5/c1-12-18(10-24)21(15-5-8-20-17(9-15)13(2)27-28-20)19(11-25)22(26-12)14-3-6-16(23)7-4-14/h3-9,21,26H,1-2H3,(H,27,28)/t21-/m1/s1 |
| InChi key | QKVFMAAIXZONRN-UHFFFAOYSA-N | BGQYHBPBRKOJMZ-OAQYLSRUSA-N |
| Molecular formular | C17H15N5 | C22H16ClN5 |
| Number of chiral centres | 0 | 1 |
| Number of rotational bonds | 3 | 4 |
| Number of hydrogen bond acceptors | 3 | 3 |
| Number of hydrogen bond donors | 2 | 2 |