Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0000784
Inhibitor ClassAnilino-pyrimidine
Molecule Name in Refrence Article8i compound
IUPAC NameN-[(3-{2-[4-({3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}amino)pyrimidin-5-yl]ethynyl}phenyl)methyl]acetamide
FormulaC28H22ClFN4O2
Mass500.951
Exact Mass500.1415319
Composition C (67.13%), H (4.43%), Cl (7.08%), F (3.79%), N (11.18%), O (6.39%)
Atom Count58
PI8.53
Smilesc1c(cc(c(c1)OCc1cc(ccc1)F)Cl)Nc1c(cncn1)C#Cc1cccc(c1)CNC(=O)C
InChI1S/C28H22ClFN4O2/c1-19(35)32-15-21-5-2-4-20(12-21)8-9-23-16-31-18-33-28(23)34-25-10-11-27(26(29)14-2
5)36-17-22-6-3-7-24(30)13-22/h2-7,10-14,16,18H,15,17H2,1H3,(H,32,35)(H,31,33,34)
InChIKeyIWKYADYEFPLAEG-UHFFFAOYSA-N
2D Structure
Structure Backbone
View Structure in JmolClick to view 3 d structure                            Download Mol File
Drug Like PropertyDruglikeliness
Symmetry & GeometrySymmetry And Geometrical Information
Activity & Binding Activity against isoform and covalant binding information
Topological PropertiesDescriptors
Reference16483772
Compounds from ReferenceOther compounds from reference
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Reported activity against other enzymesNo activity data against other kinases present in database
Pub Chem Link 11605761
Drug Bank Link -
ChemSpider Link 9780517
ChEMBL Link CHEMBL207247
 
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