Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0003370
Inhibitor ClassAnilino-quinoline
Molecule Name in Refrence Article7l compound
IUPAC Name(2E)-N-(4-{[4-(benzyloxy)-3-chlorophenyl]amino}-3-cyano-7-ethoxyquinolin-6-yl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide
FormulaC35H36ClN5O4
Mass626.144
Exact Mass625.2455824
Composition C (67.14%), H (5.8%), Cl (5.66%), N (11.18%), O (10.22%)
Atom Count81
PI10.56
Smilesc12c(c(C#N)cnc1cc(c(c2)NC(=O)/C=C/CN1[C@H](COC)CCC1)OCC)Nc1cc(c(OCc2ccccc2)cc1)Cl
InChI1S/C35H36ClN5O4/c1-3-44-33-19-30-28(18-31(33)40-34(42)12-8-16-41-15-7-11-27(41)23-43-2)35(25(20-37)2
1-38-30)39-26-13-14-32(29(36)17-26)45-22-24-9-5-4-6-10-24/h4-6,8-10,12-14,17-19,21,27H,3,7,11,15-16,
22-23H2,1-2H3,(H,38,39)(H,40,42)/b12-8+/t27-/m0/s1
InChIKeyHJOLBCDSMBNJFV-IOSOZGCBSA-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
Reference15715478
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 11262111
Drug Bank Link -
ChemSpider Link 9437135
ChEMBL Link CHEMBL178958
 
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