Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0005131
Inhibitor ClassPyrimido-Pyrimidine
Molecule Name in Refrence Article2k
IUPAC Name3‐cyclohexyl‐7‐{[2‐methoxy‐4‐(4‐methylpiperazin‐1‐yl)phenyl]amino}‐1‐[(3S)‐1‐(prop‐2‐enoyl)pyrrolidin‐3‐yl]‐1H,2H,3H,4H‐pyrimido[4,5‐d][1,3]diazin‐2‐one
FormulaC31H42N8O3
Mass574.717
Exact Mass574.33798725
Composition C (64.79%), H (7.37%), N (19.5%), O (8.35%)
Atom Count84
PI10.43
Smiles[H]C([H])=C([H])C(=O)N1C([H])([H])C([H])([H])[C@]([H])(N2C(=O)N(C([H])([H])C3=C2N=C(N=C3[H])N([H])C2=C([H])C([H])=C(C([H])=C2OC([H])([H])[H])N2C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C2([H])[H])C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C1([H])[H]
InChI1S/C31H42N8O3/c1-4-28(40)37-13-12-25(21-37)39-29-22(20-38(31(39)41)23-8-6-5-7-9-23)19-32-30(34-29)33
-26-11-10-24(18-27(26)42-3)36-16-14-35(2)15-17-36/h4,10-11,18-19,23,25H,1,5-9,12-17,20-21H2,2-3H3,(H
,32,33,34)/t25-/m0/s1
InChIKeyKLXWCPIRHYKNRS-VWLOTQADSA-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 72712714
Drug Bank Link -
ChemSpider Link -
ChEMBL Link -
 
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