Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0005128
Inhibitor ClassPyrimido-Pyrimidine
Molecule Name in Refrence Article2h
IUPAC Name7‐{[2‐methoxy‐4‐(4‐methylpiperazin‐1‐yl)phenyl]amino}‐3‐methyl‐1‐[(3S)‐1‐(prop‐2‐enoyl)pyrrolidin‐3‐yl]‐1H,2H,3H,4H‐pyrimido[4,5‐d][1,3]diazin‐2‐one
FormulaC26H34N8O3
Mass506.6
Exact Mass506.275386994
Composition C (61.64%), H (6.76%), N (22.12%), O (9.47%)
Atom Count71
PI10.43
Smiles[H]C([H])=C([H])C(=O)N1C([H])([H])C([H])([H])[C@]([H])(N2C(=O)N(C([H])([H])[H])C([H])([H])C3=C2N=C(N=C3[H])N([H])C2=C([H])C([H])=C(C([H])=C2OC([H])([H])[H])N2C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C2([H])[H])C1([H])[H]
InChI1S/C26H34N8O3/c1-5-23(35)33-9-8-20(17-33)34-24-18(16-31(3)26(34)36)15-27-25(29-24)28-21-7-6-19(14-22
(21)37-4)32-12-10-30(2)11-13-32/h5-7,14-15,20H,1,8-13,16-17H2,2-4H3,(H,27,28,29)/t20-/m0/s1
InChIKeyWPKFTRYAFVFPIH-FQEVSTJZSA-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
Reference24124898
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 72712711
Drug Bank Link -
ChemSpider Link -
ChEMBL Link -
 
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