Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0005140
Inhibitor ClassPyrimido-Pyrimidine
Molecule Name in Refrence Article2t
IUPAC Name7‐{[4‐(4‐methylpiperazin‐1‐yl)‐3‐(trifluoromethyl)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‐onepyrimido[4,5‐d][1,3]diazin‐2‐one
FormulaC31H33F3N8O2
Mass606.6413
Exact Mass606.267856955
Composition C (61.38%), H (5.48%), F (9.4%), N (18.47%), O (5.27%)
Atom Count77
PI10.84
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(F)(F)F)C1([H])[H]
InChI1S/C31H33F3N8O2/c1-3-27(43)40-12-11-24(20-40)42-28-21(19-41(30(42)44)23-7-5-4-6-8-23)18-35-29(37-28)
36-22-9-10-26(25(17-22)31(32,33)34)39-15-13-38(2)14-16-39/h3-10,17-18,24H,1,11-16,19-20H2,2H3,(H,35,
36,37)/t24-/m0/s1
InChIKeyDJRPCPJWIBWMJV-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 72712895
Drug Bank Link -
ChemSpider Link -
ChEMBL Link -
 
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