General Property |
Molceule ID (DB) | EGIN0000807 |
Inhibitor Class | Anilino-quinoline |
Molecule Name in Refrence Article | NERATINIB |
IUPAC Name | (2E)-N-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enamide |
Formula | C30H29ClN6O3 |
Mass | 557.043 |
Exact Mass | 556.1989665 |
Composition | C (64.68%), H (5.25%), Cl (6.36%), N (15.09%), O (8.62%) |
Atom Count | 69 |
PI | 10.67 |
Smiles | c1(c(cc2c(c1)c(c(cn2)C#N)Nc1cc(c(cc1)OCc1ccccn1)Cl)OCC)NC(=O)/C=C/CN(C)C |
InChI | 1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11
-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+ |
InChIKey | JWNPDZNEKVCWMY-VQHVLOKHSA-N |
2D Structure | ![](./image/EGIN0000807.png) | Structure Backbone | ![](./frame/f_EGIN0000807.png) |
|
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 | 15173008 | 15715478 | 17416531 | 20033049 | 22227214 | |
Compounds from Reference | Other compounds from reference |
Find Similar Compounds | |
Reported activity against other enzymes | Akt | c-Met | c-Raf/MEK1 | Cyclin D1/CDK4 | Cyclin E/CDK2 | CyclinB1/CDK1 | IKK-2 | KDR | MK2 | PDK1 | src | Tpl2 | ALL |
Pub Chem Link |
9915743
|
Drug Bank Link | - |
ChemSpider Link | 8091392 |
ChEMBL Link | CHEMBL180022 |