| General Property |
| Molceule ID (DB) | EGIN0000345 |
| Inhibitor Class | Thiazepine |
| Molecule Name in Refrence Article | 3k compound |
| IUPAC Name | N-(3-chloro-2-fluorophenyl)-13,14-dimethoxy-5-methyl-2-thia-4,6,9-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-7-amine |
| Formula | C20H18ClFN4O2S |
| Mass | 432.899 |
| Exact Mass | 432.0823024 |
| Composition | C (55.49%), H (4.19%), Cl (8.19%), F (4.39%), N (12.94%), O (7.39%), S (7.41%) |
| Atom Count | 47 |
| PI | 8.75 |
| Smiles | c12c(nc(nc1Nc1c(c(ccc1)Cl)F)C)Sc1c(CN2)cc(c(c1)OC)OC |
| InChI | 1S/C20H18ClFN4O2S/c1-10-24-19(26-13-6-4-5-12(21)17(13)22)18-20(25-10)29-16-8-15(28-3)14(27-2)7-11(16
)9-23-18/h4-8,23H,9H2,1-3H3,(H,24,25,26) |
| InChIKey | MKROJQIUNPVZIP-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 | 16887347 |
| Compounds from Reference | Other compounds from reference |
| Find Similar Compounds | |
| Reported activity against other enzymes | No activity data against other kinases present in database |
| Pub Chem Link |
11640601
|
| Drug Bank Link | - |
| ChemSpider Link | 9815342 |
| ChEMBL Link | CHEMBL386579 |
