Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0003113
Inhibitor ClassAnilino-pyrimidine
Molecule Name in Refrence Article28 compound
IUPAC NameN-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}-6-methyl-5-[(3E)-3-{[2-(morpholin-4-yl)ethoxy]imino}prop-1-yn-1-yl]pyrimidin-4-amine
FormulaC27H27ClFN5O3
Mass523.986
Exact Mass523.1786457
Composition C (61.89%), H (5.19%), Cl (6.77%), F (3.63%), N (13.37%), O (9.16%)
Atom Count64
PI10.79
Smilesc1(c(ncnc1Nc1cc(c(cc1)OCc1cc(ccc1)F)Cl)C)C#C/C=N/OCCN1CCOCC1
InChI1S/C27H27ClFN5O3/c1-20-24(6-3-9-32-37-15-12-34-10-13-35-14-11-34)27(31-19-30-20)33-23-7-8-26(25(28)1
7-23)36-18-21-4-2-5-22(29)16-21/h2,4-5,7-9,16-17,19H,10-15,18H2,1H3,(H,30,31,33)/b32-9+
InChIKeyDBDJGLFOLVMUOF-QILCKVHPSA-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
Reference21334203
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 53317175
Drug Bank Link -
ChemSpider Link 26387361
ChEMBL Link CHEMBL1683972
 
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