Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0005134
Inhibitor ClassPyrimido-Pyrimidine
Molecule Name in Refrence Article2n
IUPAC Name7‐{[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
FormulaC30H34N8O2
Mass538.6434
Exact Mass538.280472372
Composition C (66.89%), H (6.36%), N (20.8%), O (5.94%)
Atom Count74
PI11.17
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(C([H])=C2[H])N2C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C2([H])[H])C1([H])[H]
InChI1S/C30H34N8O2/c1-3-27(39)36-14-13-26(21-36)38-28-22(20-37(30(38)40)25-7-5-4-6-8-25)19-31-29(33-28)32
-23-9-11-24(12-10-23)35-17-15-34(2)16-18-35/h3-12,19,26H,1,13-18,20-21H2,2H3,(H,31,32,33)/t26-/m0/s1
InChIKeyPYBABMFTQNANEK-SANMLTNESA-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 72712889
Drug Bank Link -
ChemSpider Link -
ChEMBL Link -
 
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