| General Property |
| Molceule ID (DB) | EGIN0004108 |
| Inhibitor Class | Anilino-quinoline |
| Molecule Name in Refrence Article | 16 compound |
| IUPAC Name | 4-[(3-chloro-4-fluorophenyl)amino]-6-[(1H-imidazol-4-ylmethyl)amino]-8-[(S)-methanesulfinyl]quinoline-3-carbonitrile |
| Formula | C21H16ClFN6OS |
| Mass | 454.908 |
| Exact Mass | 454.0778858 |
| Composition | C (55.45%), H (3.55%), Cl (7.79%), F (4.18%), N (18.47%), O (3.52%), S (7.05%) |
| Atom Count | 47 |
| PI | 9.57 |
| Smiles | c1(cc(c2c(c1)c(c(cn2)C#N)Nc1cc(c(cc1)F)Cl)[S@@+]([O-])C)NCc1c[nH]cn1 |
| InChI | 1S/C21H16ClFN6OS/c1-31(30)19-6-14(26-10-15-9-25-11-28-15)4-16-20(12(7-24)8-27-21(16)19)29-13-2-3-18(
23)17(22)5-13/h2-6,8-9,11,26H,10H2,1H3,(H,25,28)(H,27,29)/t31-/m0/s1 |
| InChIKey | VISPUVFNHYLBPQ-HKBQPEDESA-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 | Tpl8 | |
| Pub Chem Link |
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| Drug Bank Link | - |
| ChemSpider Link | 23288994 |
| ChEMBL Link | CHEMBL242206 |
