General Property |
Molceule ID (DB) | EGIN0004523 |
Inhibitor Class | Pyrimidine |
Molecule Name in Refrence Article | 3j |
IUPAC Name | N-(3-{[5-chloro-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}amino)pyrimidin-4-yl]oxy}phenyl)prop-2-enamide |
Formula | C30H36ClN7O3 |
Mass | 578.105 |
Exact Mass | 577.2568158 |
Composition | C (62.33%), H (6.28%), Cl (6.13%), N (16.96%), O (8.3%) |
Atom Count | 77 |
PI | 10.96 |
Smiles | c1c(cc(c(c1)Nc1nc(c(cn1)Cl)Oc1cccc(c1)NC(=O)C=C)OC)N1CC[C@@H](CC1)N1CCN(CC1)C |
InChI | 1S/C30H36ClN7O3/c1-4-28(39)33-21-6-5-7-24(18-21)41-29-25(31)20-32-30(35-29)34-26-9-8-23(19-27(26)40-
3)37-12-10-22(11-13-37)38-16-14-36(2)15-17-38/h4-9,18-20,22H,1,10-17H2,2-3H3,(H,33,39)(H,32,34,35) |
InChIKey | SUQFSXIAGBTMRT-UHFFFAOYSA-N |
2D Structure | ![](./image/EGIN0004523.png) | Structure Backbone | ![](./frame/f_EGIN0004523.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 | 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 |
53319304
|
Drug Bank Link | - |
ChemSpider Link | 26377558 |
ChEMBL Link | CHEMBL1643977 |