| General Property |
| Molceule ID (DB) | EGIN0004588 |
| Inhibitor Class | Purine |
| Molecule Name in Refrence Article | 1b |
| IUPAC Name | 1-[(3R)-3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-9H-purin-6-yl)amino]piperidin-1-yl]prop-2-en-1-one |
| Formula | C24H31N9O |
| Mass | 461.5626 |
| Exact Mass | 461.2651567 |
| Composition | C (62.45%), H (6.77%), N (27.31%), O (3.47%) |
| Atom Count | 65 |
| PI | 10.12 |
| Smiles | c1c(ccc(c1)Nc1nc(c2nc[nH]c2n1)N[C@@H]1CCCN(C1)C(=O)C=C)N1CCN(CC1)C |
| InChI | 1S/C24H31N9O/c1-3-20(34)33-10-4-5-18(15-33)27-23-21-22(26-16-25-21)29-24(30-23)28-17-6-8-19(9-7-17)3
2-13-11-31(2)12-14-32/h3,6-9,16,18H,1,4-5,10-15H2,2H3,(H3,25,26,27,28,29,30)/t18-/m1/s1 |
| InChIKey | UDACCZAUJRUDES-GOSISDBHSA-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 | 21208802 |
| 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 |
23260788
|
| Drug Bank Link | - |
| ChemSpider Link | 26379709 |
| ChEMBL Link | - |
