Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0005133
Inhibitor ClassPyrimido-Pyrimidine
Molecule Name in Refrence Article2m
IUPAC Name3‐phenyl‐7‐(phenylamino)‐1‐[(3S)‐1‐(prop‐2‐enoyl)pyrrolidin‐3‐yl]‐1H,2H,3H,4H‐pyrimido[4,5‐d][1,3]diazin‐2‐one
FormulaC25H24N6O2
Mass440.4971
Exact Mass440.196074042
Composition C (68.17%), H (5.49%), N (19.08%), O (7.26%)
Atom Count57
PI7.17
Smiles[H]C([H])=C([H])C(=O)N1C([H])([H])C([H])([H])[C@]([H])(N2C(=O)N(C3=C([H])C([H])=C([H])C([H])=C3[H])C([H])([H])C3=C2N=C(N=C3[H])N([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C1([H])[H]
InChI1S/C25H24N6O2/c1-2-22(32)29-14-13-21(17-29)31-23-18(16-30(25(31)33)20-11-7-4-8-12-20)15-26-24(28-23)
27-19-9-5-3-6-10-19/h2-12,15,21H,1,13-14,16-17H2,(H,26,27,28)/t21-/m0/s1
InChIKeyJKMKVANXOAOXAM-NRFANRHFSA-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 72712888
Drug Bank Link -
ChemSpider Link -
ChEMBL Link -
 
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