| General Property |
| Molceule ID (DB) | EGIN0001585 |
| Inhibitor Class | Pyrimidine |
| Molecule Name in Refrence Article | 6f compound |
| IUPAC Name | (3R,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}amino)thieno[3,2-d]pyrimidin-6-yl]ethynyl}pyrrolidin-3-yl N-ethyl-N-methylcarbamate |
| Formula | C29H27ClFN5O3S |
| Mass | 580.073 |
| Exact Mass | 579.1507164 |
| Composition | C (60.05%), H (4.69%), Cl (6.11%), F (3.28%), N (12.07%), O (8.27%), S (5.53%) |
| Atom Count | 67 |
| PI | 11.48 |
| Smiles | n1cnc2c(c1Nc1ccc(c(c1)Cl)OCc1cccc(c1)F)sc(c2)C#C[C@H]1NC[C@@H](C1)OC(=O)N(CC)C |
| InChI | 1S/C29H27ClFN5O3S/c1-3-36(2)29(37)39-22-12-20(32-15-22)7-9-23-14-25-27(40-23)28(34-17-33-25)35-21-8-
10-26(24(30)13-21)38-16-18-5-4-6-19(31)11-18/h4-6,8,10-11,13-14,17,20,22,32H,3,12,15-16H2,1-2H3,(H,3
3,34,35)/t20-,22-/m1/s1 |
| InChIKey | OQGBHQFXDSBPBX-IFMALSPDSA-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 | 19028424 |
| 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 |
25263269
|
| Drug Bank Link | - |
| ChemSpider Link | 23344599 |
| ChEMBL Link | CHEMBL517585 |
