Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0004542
Inhibitor ClassPyrimido-Pyrimidine
Molecule Name in Refrence Article2x
IUPAC NameN-(3-{3-[4-(benzyloxy)phenyl]-7-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-1H,2H,3H,4H-pyrimido[4,5-d][1,3]diazin-1-yl}phenyl)prop-2-enamide
FormulaC40H40N8O4
Mass696.7968
Exact Mass696.3172518
Composition C (68.95%), H (5.79%), N (16.08%), O (9.18%)
Atom Count92
PI10.39
SmilesCOc1c(Nc2ncc3CN(C(=O)N(c4cccc(NC(=O)C=C)c4)c3n2)c2ccc(OCc3ccccc3)cc2)ccc(c1)N1CCN(C)CC1
InChI1S/C40H40N8O4/c1-4-37(49)42-30-11-8-12-33(23-30)48-38-29(26-47(40(48)50)31-13-16-34(17-14-31)52-27-2
8-9-6-5-7-10-28)25-41-39(44-38)43-35-18-15-32(24-36(35)51-3)46-21-19-45(2)20-22-46/h4-18,23-25H,1,19
-22,26-27H2,2-3H3,(H,42,49)(H,41,43,44)
InChIKeyHXIOWWFZWFQOMH-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
Reference22339342
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 57341663
Drug Bank Link -
ChemSpider Link 28509081
ChEMBL Link -
 
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