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 | |
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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 |