Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0005129
Inhibitor ClassPyrimido-Pyrimidine
Molecule Name in Refrence Article2i
IUPAC Name7‐{[2‐methoxy‐4‐(4‐methylpiperazin‐1‐yl)phenyl]amino}‐1‐[(3S)‐1‐(prop‐2‐enoyl)pyrrolidin‐3‐yl]‐3‐(propan‐2‐yl)‐1H,2H,3H,4H‐pyrimido[4,5‐d][1,3]diazin‐2‐one
FormulaC28H38N8O3
Mass534.6531
Exact Mass534.306687122
Composition C (62.9%), H (7.16%), N (20.96%), O (8.98%)
Atom Count77
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])C([H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H]
InChI1S/C28H38N8O3/c1-6-25(37)34-10-9-22(18-34)36-26-20(17-35(19(2)3)28(36)38)16-29-27(31-26)30-23-8-7-21
(15-24(23)39-5)33-13-11-32(4)12-14-33/h6-8,15-16,19,22H,1,9-14,17-18H2,2-5H3,(H,29,30,31)/t22-/m0/s1
InChIKeyYQTYBOJYCJRMTF-QFIPXVFZSA-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 72712712
Drug Bank Link -
ChemSpider Link -
ChEMBL Link -
 
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