Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0005200
Inhibitor ClassPteridine
Molecule Name in Refrence Article3w
IUPAC NameN‐[4‐(2‐{[2‐methoxy‐4‐(4‐methylpiperazin‐1‐yl)phenyl]amino}‐7‐oxo‐7,8‐dihydropteridin‐8‐yl)phenyl]prop‐2‐enamide
FormulaC27H28N8O3
Mass512.563
Exact Mass512.228436802
Composition C (63.27%), H (5.51%), N (21.86%), O (9.36%)
Atom Count66
PI10.46
Smiles[H]C([H])=C([H])C(=O)N([H])C1=C([H])C([H])=C(C([H])=C1[H])N1C(=O)C([H])=NC2=C1N=C(N=C2[H])N([H])C1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])N1C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H]
InChI1S/C27H28N8O3/c1-4-24(36)30-18-5-7-19(8-6-18)35-25(37)17-28-22-16-29-27(32-26(22)35)31-21-10-9-20(15
-23(21)38-3)34-13-11-33(2)12-14-34/h4-10,15-17H,1,11-14H2,2-3H3,(H,30,36)(H,29,31,32)
InChIKeyBMYBPXJXNNXUJF-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
Reference24053674
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 72713385
Drug Bank Link -
ChemSpider Link -
ChEMBL Link -
 
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