| General Property |
| Molceule ID (DB) | EGIN0000776 |
| Inhibitor Class | Anilino-pyrimidine |
| Molecule Name in Refrence Article | 8a compound |
| IUPAC Name | N-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}-5-(2-phenylethynyl)pyrimidin-4-amine |
| Formula | C25H17ClFN3O |
| Mass | 429.873 |
| Exact Mass | 429.1044181 |
| Composition | C (69.85%), H (3.99%), Cl (8.25%), F (4.42%), N (9.78%), O (3.72%) |
| Atom Count | 48 |
| PI | 8.99 |
| Smiles | c1c(cc(c(c1)OCc1cc(ccc1)F)Cl)Nc1c(cncn1)C#Cc1ccccc1 |
| InChI | 1S/C25H17ClFN3O/c26-23-14-22(11-12-24(23)31-16-19-7-4-8-21(27)13-19)30-25-20(15-28-17-29-25)10-9-18-
5-2-1-3-6-18/h1-8,11-15,17H,16H2,(H,28,29,30) |
| InChIKey | QTJJFCPBQRQZAR-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 | 16483772 |
| 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 |
11502866
|
| Drug Bank Link | - |
| ChemSpider Link | 9677668 |
| ChEMBL Link | CHEMBL379093 |
