Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0005138
Inhibitor ClassPyrimido-Pyrimidine
Molecule Name in Refrence Article2r
IUPAC Name7‐{[3‐methoxy‐4‐(4‐methylpiperazin‐1‐yl)phenyl]amino}‐3‐phenyl‐1‐[(3S)‐1‐(prop‐2‐enoyl)pyrrolidin‐3‐yl]‐1H,2H,3H,4H‐pyrimido[4,5‐d][1,3]diazin‐2‐one
FormulaC31H36N8O3
Mass568.6693
Exact Mass568.291037058
Composition C (65.47%), H (6.38%), N (19.7%), O (8.44%)
Atom Count78
PI10.76
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(N3C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C3([H])[H])C(OC([H])([H])[H])=C2[H])C1([H])[H]
InChI1S/C25H23N7O2/c1-2-22(33)28-18-6-5-7-20(14-18)32-23(34)16-26-21-15-27-25(30-24(21)32)29-17-8-10-19(1
1-9-17)31-12-3-4-13-31/h2,5-11,14-16H,1,3-4,12-13H2,(H,28,33)(H,27,29,30)
InChIKeyHKNZEEWNPHTWIR-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
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 72202867
Drug Bank Link -
ChemSpider Link -
ChEMBL Link -
 
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