Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0005141
Inhibitor ClassPyrimido-Pyrimidine
Molecule Name in Refrence Article2u
IUPAC Name7‐{[3‐chloro‐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
FormulaC30H33ClN8O2
Mass573.088
Exact Mass572.241500047
Composition C (62.87%), H (5.8%), Cl (6.19%), N (19.55%), O (5.58%)
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(Cl)=C2[H])C1([H])[H]
InChI1S/C30H33ClN8O2/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)
33-22-9-10-26(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)/t2
4-/m0/s1
InChIKeyFQHRBBXIMFSJRB-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
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Reported activity against other enzymesNo activity data against other kinases present in database
Pub Chem Link 72712896
Drug Bank Link -
ChemSpider Link -
ChEMBL Link -
 
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