Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0000564
Inhibitor ClassAnilino-quinazoline
Molecule Name in Refrence Article36 compound
IUPAC Name2-butyl-4-chloro-1-[3-({4-[(3-ethynylphenyl)amino]-7-methoxyquinazolin-6-yl}oxy)propyl]-1H-imidazole-5-carbaldehyde
FormulaC28H28ClN5O3
Mass518.007
Exact Mass517.1880675
Composition C (64.92%), H (5.45%), Cl (6.84%), N (13.52%), O (9.27%)
Atom Count65
PI10.38
Smilesc12c(cc(c(c1)OCCCn1c(nc(c1C=O)Cl)CCCC)OC)ncnc2Nc1cccc(c1)C#C
InChI1S/C28H28ClN5O3/c1-4-6-11-26-33-27(29)23(17-35)34(26)12-8-13-37-25-15-21-22(16-24(25)36-3)30-18-31-2
8(21)32-20-10-7-9-19(5-2)14-20/h2,7,9-10,14-18H,4,6,8,11-13H2,1,3H3,(H,30,31,32)
InChIKeyAOBOXCJDCUZTPP-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
Reference18771819
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 -
Drug Bank Link -
ChemSpider Link 24616904
ChEMBL Link CHEMBL549774
 
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