| General Property |
| Molceule ID (DB) | EGIN0004884 |
| Inhibitor Class | Pyrrolo-pyrimidine |
| Molecule Name in Refrence Article | TAK-285 |
| IUPAC Name | N-[2-(4-{[(3S,4S)-3-chloro-4-[3-(trifluoromethyl)phenoxy]cyclohexa-1,5-dien-1-yl]amino}-5H-pyrrolo[3,2-d]pyrimidin-5-yl)ethyl]-3,3-difluoro-3-hydroxypropanamide |
| Formula | C24H21ClF5N5O3 |
| Mass | 557.9 |
| Exact Mass | 557.1253083 |
| Composition | C (51.67%), H (3.79%), Cl (6.35%), F (17.03%), N (12.55%), O (8.6%) |
| Atom Count | 59 |
| PI | 6.29 |
| Smiles | c1(cc(ccc1)O[C@@H]1[C@@H](Cl)C=C(C=C1)Nc1ncnc2c1n(cc2)CCNC(=O)CC(F)(O)F)C(F)(F)F |
| InChI | 1S/C24H21ClF5N5O3/c25-17-11-15(4-5-19(17)38-16-3-1-2-14(10-16)24(28,29)30)34-22-21-18(32-13-33-22)6-
8-35(21)9-7-31-20(36)12-23(26,27)37/h1-6,8,10-11,13,17,19,37H,7,9,12H2,(H,31,36)(H,32,33,34)/t17-,19
-/m0/s1 |
| InChIKey | NFRQOHFOROQYBW-HKUYNNGSSA-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 | 21454582 |
| 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 |
23245555
|
| Drug Bank Link | - |
| ChemSpider Link | - |
| ChEMBL Link | - |
