Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0003369
Inhibitor ClassAnilino-quinoline
Molecule Name in Refrence Article7k compound
IUPAC Name(2E)-N-(4-{[4-(benzyloxy)-3-chlorophenyl]amino}-3-cyano-7-ethoxyquinolin-6-yl)-4-{bis[(2R)-2-hydroxypropyl]amino}but-2-enamide
FormulaC35H38ClN5O5
Mass644.16
Exact Mass643.2561471
Composition C (65.26%), H (5.95%), Cl (5.5%), N (10.87%), O (12.42%)
Atom Count84
PI10.64
Smilesc12c(c(C#N)cnc1cc(c(c2)NC(=O)/C=C/CN(C[C@H](O)C)C[C@H](O)C)OCC)Nc1cc(c(OCc2ccccc2)cc1)Cl
InChI1S/C35H38ClN5O5/c1-4-45-33-17-30-28(16-31(33)40-34(44)11-8-14-41(20-23(2)42)21-24(3)43)35(26(18-37)1
9-38-30)39-27-12-13-32(29(36)15-27)46-22-25-9-6-5-7-10-25/h5-13,15-17,19,23-24,42-43H,4,14,20-22H2,1
-3H3,(H,38,39)(H,40,44)/b11-8+/t23-,24-/m1/s1
InChIKeyBCVLPPYKGAHAMX-FRGWSYCMSA-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 11422340
Drug Bank Link -
ChemSpider Link 9597222
ChEMBL Link CHEMBL369088
 
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