| General Property |
| Molceule ID (DB) | EGIN0001620 |
| Inhibitor Class | Pyrimidine |
| Molecule Name in Refrence Article | 15c 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 methanesulfonate |
| Formula | C26H22ClFN4O4S2 |
| Mass | 573.059 |
| Exact Mass | 572.0755025 |
| Composition | C (54.49%), H (3.87%), Cl (6.19%), F (3.32%), N (9.78%), O (11.17%), S (11.19%) |
| Atom Count | 60 |
| PI | 11.23 |
| Smiles | C1N[C@@H](C[C@H]1OS(=O)(=O)C)C#Cc1cc2c(s1)c(ncn2)Nc1ccc(c(c1)Cl)OCc1cccc(c1)F |
| InChI | 1S/C26H22ClFN4O4S2/c1-38(33,34)36-20-10-18(29-13-20)5-7-21-12-23-25(37-21)26(31-15-30-23)32-19-6-8-2
4(22(27)11-19)35-14-16-3-2-4-17(28)9-16/h2-4,6,8-9,11-12,15,18,20,29H,10,13-14H2,1H3,(H,30,31,32)/t1
8-,20-/m1/s1 |
| InChIKey | SHMDVAIGKWZURP-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 |
| 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 |
44580950
|
| Drug Bank Link | - |
| ChemSpider Link | 24708440 |
| ChEMBL Link | CHEMBL500115 |
