Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0005136
Inhibitor ClassPyrimido-Pyrimidine
Molecule Name in Refrence Article2p
IUPAC Name7‐{[4‐(1‐methylpiperidin‐4‐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
FormulaC31H35N7O2
Mass537.6553
Exact Mass537.285223399
Composition C (69.25%), H (6.56%), N (18.24%), O (5.95%)
Atom Count75
PI11.24
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(C([H])=C2[H])C2([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C2([H])[H])C1([H])[H]
InChI1S/C31H35N7O2/c1-3-28(39)36-18-15-27(21-36)38-29-24(20-37(31(38)40)26-7-5-4-6-8-26)19-32-30(34-29)33
-25-11-9-22(10-12-25)23-13-16-35(2)17-14-23/h3-12,19,23,27H,1,13-18,20-21H2,2H3,(H,32,33,34)/t27-/m0
/s1
InChIKeyMMNBFIZFTKJPBY-MHZLTWQESA-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 72712891
Drug Bank Link -
ChemSpider Link -
ChEMBL Link -
 
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