| General Property |
| Molceule ID (DB) | EGIN0004559 |
| Inhibitor Class | Pyrimido-Pyrimidine |
| Molecule Name in Refrence Article | 2i |
| IUPAC Name | N-[3-(3-methyl-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-1H,2H,3H,4H-pyrimido[4,5-d][1,3]diazin-1-yl)phenyl]prop-2-enamide |
| Formula | C27H30N8O2 |
| Mass | 498.5795 |
| Exact Mass | 498.2491722 |
| Composition | C (65.04%), H (6.06%), N (22.47%), O (6.42%) |
| Atom Count | 67 |
| PI | 10.96 |
| Smiles | c1(ccc(cc1)Nc1ncc2c(n1)N(C(=O)N(C2)C)c1cccc(c1)NC(=O)C=C)N1CCN(CC1)C |
| InChI | 1S/C27H30N8O2/c1-4-24(36)29-21-6-5-7-23(16-21)35-25-19(18-33(3)27(35)37)17-28-26(31-25)30-20-8-10-22
(11-9-20)34-14-12-32(2)13-15-34/h4-11,16-17H,1,12-15,18H2,2-3H3,(H,29,36)(H,28,30,31) |
| InChIKey | LMGUBGLYTIBZRC-UHFFFAOYSA-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 | 22339342 |
| 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 |
57341104
|
| Drug Bank Link | - |
| ChemSpider Link | 28528411 |
| ChEMBL Link | - |
