| General Property |
| Molceule ID (DB) | EGIN0004112 |
| Inhibitor Class | Anilino-quinoline |
| Molecule Name in Refrence Article | 33 compound |
| IUPAC Name | 2-[({8-chloro-4-[(3-chloro-4-fluorophenyl)amino]-3-cyanoquinolin-6-yl}amino)methyl]pyridin-1-ium-1-olate |
| Formula | C22H14Cl2FN5O |
| Mass | 454.284 |
| Exact Mass | 453.0559437 |
| Composition | C (58.17%), H (3.11%), Cl (15.61%), F (4.18%), N (15.42%), O (3.52%) |
| Atom Count | 45 |
| PI | 10.14 |
| Smiles | c1(cc(c2c(c1)c(c(cn2)C#N)Nc1cc(c(cc1)F)Cl)Cl)NCc1cccc[n+]1[O-] |
| InChI | 1S/C22H14Cl2FN5O/c23-18-8-14(4-5-20(18)25)29-21-13(10-26)11-28-22-17(21)7-15(9-19(22)24)27-12-16-3-1
-2-6-30(16)31/h1-9,11,27H,12H2,(H,28,29) |
| InChIKey | ORVPEVIDEJOHIY-UHFFFAOYSA-N |
| 2D Structure |  | Structure Backbone |  |
|
| View Structure in Jmol | Click to view 3 d structure Download Mol File |
| Drug Like Property | Druglikeliness |
| Symmetry & Geometry | Symmetry And Geometrical Information |
| Activity & Binding | Activity against isoform and covalant binding information |
| Topological Properties | Descriptors |
| Reference | 17715908 |
| Compounds from Reference | Other compounds from reference |
| Find Similar Compounds | |
| Reported activity against other enzymes | Tpl12 | |
| Pub Chem Link |
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| Drug Bank Link | - |
| ChemSpider Link | 23289017 |
| ChEMBL Link | CHEMBL395573 |
