Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0005142
Inhibitor ClassPyrimido-Pyrimidine
Molecule Name in Refrence Article2v
IUPAC Name7‐{[3‐methyl‐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
FormulaC31H36N8O2
Mass552.6699
Exact Mass552.296122436
Composition C (67.37%), H (6.57%), N (20.27%), O (5.79%)
Atom Count77
PI11.16
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(=C2[H])C([H])([H])[H])C1([H])[H]
InChI1S/C31H36N8O2/c1-4-28(40)37-13-12-26(21-37)39-29-23(20-38(31(39)41)25-8-6-5-7-9-25)19-32-30(34-29)33
-24-10-11-27(22(2)18-24)36-16-14-35(3)15-17-36/h4-11,18-19,26H,1,12-17,20-21H2,2-3H3,(H,32,33,34)/t2
6-/m0/s1
InChIKeyHIGAAWXTGFRHCE-SANMLTNESA-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 72712897
Drug Bank Link -
ChemSpider Link -
ChEMBL Link -
 
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