Structure details of probe TP-008 and control Al11
| TP-008 | Al11 | |
|---|---|---|
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| IUPAC name | 2-[1-[2-(5-chloro-2-fluoro-phenyl)-5-methyl-4-pyridyl]-2-oxo-imidazo[4,5-c]pyridin-3-yl]acetamide | 2-(9-(2-(5-chloro-2-fluoro-phenyl)-5-methyl-pyridin-4-yl)-8-oxo-7,9-diaza-bicyclo[4.3.0]nona-1(6),2,4-trien-7-yl)-ethanamide |
| Molecular weight | 411.09 g/mol | 410.1 g/mol |
| SMILES | Cc1cnc(cc1N1C(N(CC(N)=O)c2cnccc12)=O)c1cc(ccc1F)[Cl] | Cc1cnc(cc1N1C(N(CC(N)=O)c2ccccc12)=O)c1cc(ccc1F)[Cl] |
| InChi | InChI=1S/C20H15ClFN5O2/c1-11-8-25-15(13-6-12(21)2-3-14(13)22)7-17(11)27-16-4-5-24-9-18(16)26(20(27)29)10-19(23)28/h2-9H,10H2,1H3,(H2,23,28) | InChI=1S/C21H16ClFN4O2/c1-12-10-25-16(14-8-13(22)6-7-15(14)23)9-19(12)27-18-5-3-2-4-17(18)26(21(27)29)11-20(24)28/h2-10H,11H2,1H3,(H2,24,28) |
| InChi key | LVEUPFUJRKZPEN-UHFFFAOYSA-N | OMOALODDFNHOCM-UHFFFAOYSA-N |
| Molecular formular | C20H15ClFN5O2 | C21H16ClFN4O2 |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 4 | 4 |
| Number of hydrogen bond acceptors | 6 | 5 |
| Number of hydrogen bond donors | 2 | 2 |