General Property |
Molceule ID (DB) | EGIN0004545 |
Inhibitor Class | Pyrimido-Pyrimidine |
Molecule Name in Refrence Article | 2u |
IUPAC Name | N-[3-(7-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3-(4-phenoxyphenyl)-1H,2H,3H,4H-pyrimido[4,5-d][1,3]diazin-1-yl)phenyl]prop-2-enamide |
Formula | C39H38N8O4 |
Mass | 682.7702 |
Exact Mass | 682.3016017 |
Composition | C (68.61%), H (5.61%), N (16.41%), O (9.37%) |
Atom Count | 89 |
PI | 10.39 |
Smiles | c1(ccc(c(c1)OC)Nc1ncc2c(n1)N(C(=O)N(C2)c1ccc(cc1)Oc1ccccc1)c1cccc(c1)NC(=O)C=C)N1CCN(CC1)C |
InChI | 1S/C39H38N8O4/c1-4-36(48)41-28-9-8-10-31(23-28)47-37-27(26-46(39(47)49)29-13-16-33(17-14-29)51-32-11
-6-5-7-12-32)25-40-38(43-37)42-34-18-15-30(24-35(34)50-3)45-21-19-44(2)20-22-45/h4-18,23-25H,1,19-22
,26H2,2-3H3,(H,41,48)(H,40,42,43) |
InChIKey | AIYPEEWHMFSHOC-UHFFFAOYSA-N |
2D Structure | ![](./image/EGIN0004545.png) | Structure Backbone | ![](./frame/f_EGIN0004545.png) |
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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 |
57341662
|
Drug Bank Link | - |
ChemSpider Link | 28507201 |
ChEMBL Link | - |