| General Property |
| Molceule ID (DB) | EGIN0003970 |
| Inhibitor Class | Benzo-furanone |
| Molecule Name in Refrence Article | 6 compound |
| IUPAC Name | (2S)-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-2-[(4-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-one |
| Formula | C21H22N2O6 |
| Mass | 398.4092 |
| Exact Mass | 398.1477864 |
| Composition | C (63.31%), H (5.57%), N (7.03%), O (24.09%) |
| Atom Count | 51 |
| PI | 7.48 |
| Smiles | c1(cc(c(c2c1C(=O)[C@@H](O2)Cc1ccc(cc1)N(=O)=O)C1CCN(CC1)C)O)O |
| InChI | 1S/C21H22N2O6/c1-22-8-6-13(7-9-22)18-15(24)11-16(25)19-20(26)17(29-21(18)19)10-12-2-4-14(5-3-12)23(2
7)28/h2-5,11,13,17,24-25H,6-10H2,1H3/t17-/m0/s1 |
| InChIKey | JZWXKZKEXLLAGQ-KRWDZBQOSA-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 | 11960485 |
| Compounds from Reference | Other compounds from reference |
| Find Similar Compounds | |
| Reported activity against other enzymes | CDK4/D1 | CDK2/A | GSK-3 | CDK1/B | PKCR | VEGF-KDR | ALL |
| Pub Chem Link |
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| Drug Bank Link | - |
| ChemSpider Link | - |
| ChEMBL Link | - |
