Structure details of probe BAY-6096 and control BAY-726
| BAY-6096 | BAY-726 | |
|---|---|---|
|
|
|
| IUPAC name | 1-(2-(3-(3,5-Dimethylisoxazol-4-yl)imidazo[1,2-a]pyridine-7-carboxamido)ethyl)-4-(methylamino)pyridin-1-ium chloride | 4-(Dimethylamino)-1-(3-(3-(3,5-dimethylisoxazol-4-yl)imidazo[1,2-a]pyridine-7-carboxamido)propyl)pyridin-1-ium formate |
| Molecular weight | 426.16 g/mol | 464.22 g/mol |
| SMILES | Cc1c(c2cnc3cc(ccn23)C(NCC[n+]2ccc(cc2)NC)=O)c(C)on1.[Cl-] | Cc1c(c2cnc3cc(ccn23)C(NCCC[n+]2ccc(cc2)N(C)C)=O)c(C)on1.C([O-])=O |
| InChi | InChI=1S/C21H22N6O2.ClH/c1-14-20(15(2)29-25-14)18-13-24-19-12-16(4-10-27(18)19)21(28)23-7-11-26-8-5-17(22-3)6-9-26;/h4-6,8-10,12-13H,7,11H2,1-3H3,(H,23,28);1H | InChI=1S/C23H26N6O2.CH2O2/c1-16-22(17(2)31-26-16)20-15-25-21-14-18(6-13-29(20)21)23(30)24-9-5-10-28-11-7-19(8-12-28)27(3)4;2-1-3/h6-8,11-15H,5,9-10H2,1-4H3;1H,(H,2,3) |
| InChi key | HVVLGXULBVAFRZ-UHFFFAOYSA-N | VEUJAJNSIGBGGZ-UHFFFAOYSA-N |
| Molecular formular | C21H23N6O2.Cl | C23H27N6O2.C H O2 |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 7 | 8 |
| Number of hydrogen bond acceptors | 5 | 9 |
| Number of hydrogen bond donors | 2 | 1 |