Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0004545
Inhibitor ClassPyrimido-Pyrimidine
Molecule Name in Refrence Article2u
IUPAC NameN-[3-(7-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3-(4-phenoxyphenyl)-1H,2H,3H,4H-pyrimido[4,5-d][1,3]diazin-1-yl)phenyl]prop-2-enamide
FormulaC39H38N8O4
Mass682.7702
Exact Mass682.3016017
Composition C (68.61%), H (5.61%), N (16.41%), O (9.37%)
Atom Count89
PI10.39
Smilesc1(ccc(c(c1)OC)Nc1ncc2c(n1)N(C(=O)N(C2)c1ccc(cc1)Oc1ccccc1)c1cccc(c1)NC(=O)C=C)N1CCN(CC1)C
InChI1S/C39H38N8O4/c1-4-36(48)41-28-9-8-10-31(23-28)47-37-27(26-46(39(47)49)29-13-16-33(17-14-29)51-32-11
-6-5-7-12-32)25-40-38(43-37)42-34-18-15-30(24-35(34)50-3)45-21-19-44(2)20-22-45/h4-18,23-25H,1,19-22
,26H2,2-3H3,(H,41,48)(H,40,42,43)
InChIKeyAIYPEEWHMFSHOC-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 57341662
Drug Bank Link -
ChemSpider Link 28507201
ChEMBL Link -
 
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