| General Property |
| Molceule ID (DB) | EGIN0000798 |
| Inhibitor Class | Anilino-pyrimidine |
| Molecule Name in Refrence Article | 8w compound |
| IUPAC Name | 1-[(6-{2-[4-({3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}amino)pyrimidin-5-yl]ethynyl}pyridin-2-yl)methyl]-3-(2-methanesulfonylethyl)urea |
| Formula | C29H26ClFN6O4S |
| Mass | 609.071 |
| Exact Mass | 608.14088 |
| Composition | C (57.19%), H (4.3%), Cl (5.82%), F (3.12%), N (13.8%), O (10.51%), S (5.26%) |
| Atom Count | 68 |
| PI | 8.12 |
| Smiles | c1c(cc(c(c1)OCc1cc(ccc1)F)Cl)Nc1c(cncn1)C#Cc1cccc(n1)CNC(=O)NCCS(=O)(=O)C |
| InChI | 1S/C29H26ClFN6O4S/c1-42(39,40)13-12-33-29(38)34-17-25-7-3-6-23(36-25)9-8-21-16-32-19-35-28(21)37-24-
10-11-27(26(30)15-24)41-18-20-4-2-5-22(31)14-20/h2-7,10-11,14-16,19H,12-13,17-18H2,1H3,(H,32,35,37)(
H2,33,34,38) |
| InChIKey | KJDFHCUXSFQUTK-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 |
11657332
|
| Drug Bank Link | - |
| ChemSpider Link | 9832070 |
| ChEMBL Link | CHEMBL206029 |
