Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0005139
Inhibitor ClassPyrimido-Pyrimidine
Molecule Name in Refrence Article2s
IUPAC Name7‐{[3‐fluoro‐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
FormulaC30H33FN8O2
Mass556.6338
Exact Mass556.271050545
Composition C (64.73%), H (5.98%), F (3.41%), N (20.13%), O (5.75%)
Atom Count74
PI10.48
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(F)=C2[H])C1([H])[H]
InChI1S/C30H33FN8O2/c1-3-27(40)37-12-11-24(20-37)39-28-21(19-38(30(39)41)23-7-5-4-6-8-23)18-32-29(34-28)3
3-22-9-10-26(25(31)17-22)36-15-13-35(2)14-16-36/h3-10,17-18,24H,1,11-16,19-20H2,2H3,(H,32,33,34)/t24
-/m0/s1
InChIKeyKOEKPENHENCDPT-DEOSSOPVSA-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
Find Similar Compounds
                                   

Reported activity against other enzymesNo activity data against other kinases present in database
Pub Chem Link 72712894
Drug Bank Link -
ChemSpider Link -
ChEMBL Link -
 
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