| General Property |
| Molceule ID (DB) | EGIN0000797 |
| Inhibitor Class | Anilino-pyrimidine |
| Molecule Name in Refrence Article | 8v compound |
| IUPAC Name | 1-[(6-{2-[4-({3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}amino)pyrimidin-5-yl]ethynyl}pyridin-2-yl)methyl]-3-methylurea |
| Formula | C27H22ClFN6O2 |
| Mass | 516.954 |
| Exact Mass | 516.1476799 |
| Composition | C (62.73%), H (4.29%), Cl (6.86%), F (3.68%), N (16.26%), O (6.19%) |
| Atom Count | 59 |
| PI | 8.18 |
| Smiles | c1c(cc(c(c1)OCc1cc(ccc1)F)Cl)Nc1c(cncn1)C#Cc1cccc(n1)CNC(=O)NC |
| InChI | 1S/C27H22ClFN6O2/c1-30-27(36)32-15-23-7-3-6-21(34-23)9-8-19-14-31-17-33-26(19)35-22-10-11-25(24(28)1
3-22)37-16-18-4-2-5-20(29)12-18/h2-7,10-14,17H,15-16H2,1H3,(H2,30,32,36)(H,31,33,35) |
| InChIKey | BIMWWEYHEVYXDA-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 |
11720499
|
| Drug Bank Link | - |
| ChemSpider Link | 9895216 |
| ChEMBL Link | CHEMBL380078 |
