Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0001965
Inhibitor ClassAnilino-quinazoline
Molecule Name in Refrence Article5b compound
IUPAC Name1-[(2S)-2-{[(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}quinazolin-5-yl)oxy]methyl}pyrrolidin-1-yl]-2-hydroxyethan-1-one
FormulaC27H26ClN5O4
Mass519.979
Exact Mass519.1673321
Composition C (62.37%), H (5.04%), Cl (6.82%), N (13.47%), O (12.31%)
Atom Count63
PI9.12
Smilesc1ccc2c(c1OC[C@H]1N(CCC1)C(=O)CO)c(ncn2)Nc1cc(c(cc1)OCc1ncccc1)Cl
InChI1S/C27H26ClN5O4/c28-21-13-18(9-10-23(21)36-15-19-5-1-2-11-29-19)32-27-26-22(30-17-31-27)7-3-8-24(26)
37-16-20-6-4-12-33(20)25(35)14-34/h1-3,5,7-11,13,17,20,34H,4,6,12,14-16H2,(H,30,31,32)/t20-/m0/s1
InChIKeyFSHWIHXFSFIOAL-FQEVSTJZSA-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
Reference17869514
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 11569903
Drug Bank Link -
ChemSpider Link 9744673
ChEMBL Link CHEMBL403569
 
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