General Property |
Molceule ID (DB) | EGIN0004544 |
Inhibitor Class | Pyrimido-Pyrimidine |
Molecule Name in Refrence Article | 2v |
IUPAC Name | N-(3-{3-[4-(benzyloxy)phenyl]-7-{[2-methoxy-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 | C40H40N8O4 |
Mass | 696.7968 |
Exact Mass | 696.3172518 |
Composition | C (68.95%), H (5.79%), N (16.08%), O (9.18%) |
Atom Count | 92 |
PI | 10.39 |
Smiles | c1(ccc(c(c1)OC)Nc1ncc2c(n1)N(C(=O)N(C2)c1ccc(cc1)OCc1ccccc1)c1cccc(c1)NC(=O)C=C)N1CCN(CC1)C |
InChI | 1S/C40H40N8O4/c1-4-37(49)42-30-11-8-12-33(23-30)48-38-29(26-47(40(48)50)31-13-16-34(17-14-31)52-27-2
8-9-6-5-7-10-28)25-41-39(44-38)43-35-18-15-32(24-36(35)51-3)46-21-19-45(2)20-22-46/h4-18,23-25H,1,19
-22,26-27H2,2-3H3,(H,42,49)(H,41,43,44) |
InChIKey | HXIOWWFZWFQOMH-UHFFFAOYSA-N |
2D Structure | ![](./image/EGIN0004544.png) | Structure Backbone | ![](./frame/f_EGIN0004544.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 |
57341663
|
Drug Bank Link | - |
ChemSpider Link | 28509081 |
ChEMBL Link | - |