| General Property |
| Molceule ID (DB) | EGIN0001581 |
| Inhibitor Class | Pyrimidine |
| Molecule Name in Refrence Article | 15f 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-methylcarbamate |
| Formula | C27H23ClFN5O3S |
| Mass | 552.02 |
| Exact Mass | 551.1194162 |
| Composition | C (58.75%), H (4.2%), Cl (6.42%), F (3.44%), N (12.69%), O (8.7%), S (5.81%) |
| Atom Count | 61 |
| PI | 11.22 |
| Smiles | n1cnc2c(c1Nc1ccc(c(c1)Cl)OCc1cccc(c1)F)sc(c2)C#C[C@H]1NC[C@@H](C1)OC(=O)NC |
| InChI | 1S/C27H23ClFN5O3S/c1-30-27(35)37-20-10-18(31-13-20)5-7-21-12-23-25(38-21)26(33-15-32-23)34-19-6-8-24
(22(28)11-19)36-14-16-3-2-4-17(29)9-16/h2-4,6,8-9,11-12,15,18,20,31H,10,13-14H2,1H3,(H,30,35)(H,32,3
3,34)/t18-,20-/m1/s1 |
| InChIKey | XNBMKLASHVMECR-UYAOXDASSA-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 | 18842405 | 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 |
25263268
|
| Drug Bank Link | - |
| ChemSpider Link | 23344553 |
| ChEMBL Link | CHEMBL466586 |
