General Property |
Molceule ID (DB) | EGIN0000781 |
Inhibitor Class | Anilino-pyrimidine |
Molecule Name in Refrence Article | 8f compound |
IUPAC Name | N-(4-{2-[4-({3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}amino)pyrimidin-5-yl]ethynyl}phenyl)acetamide |
Formula | C27H20ClFN4O2 |
Mass | 486.925 |
Exact Mass | 486.1258818 |
Composition | C (66.6%), H (4.14%), Cl (7.28%), F (3.9%), N (11.51%), O (6.57%) |
Atom Count | 55 |
PI | 8.54 |
Smiles | c1c(cc(c(c1)OCc1cc(ccc1)F)Cl)Nc1c(cncn1)C#Cc1ccc(cc1)NC(=O)C |
InChI | 1S/C27H20ClFN4O2/c1-18(34)32-23-9-6-19(7-10-23)5-8-21-15-30-17-31-27(21)33-24-11-12-26(25(28)14-24)3
5-16-20-3-2-4-22(29)13-20/h2-4,6-7,9-15,17H,16H2,1H3,(H,32,34)(H,30,31,33) |
InChIKey | QCSMBZIRYHZMOU-UHFFFAOYSA-N |
2D Structure | ![](./image/EGIN0000781.png) | Structure Backbone | ![](./frame/f_EGIN0000781.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 | 16483772 |
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 |
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Drug Bank Link | - |
ChemSpider Link | 23269618 |
ChEMBL Link | CHEMBL438075 |