Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0004556
Inhibitor ClassPyrimido-Pyrimidine
Molecule Name in Refrence Article2l
IUPAC NameN-[3-(3-methyl-7-{[4-(4-methylpiperazin-1-yl)-2-propoxyphenyl]amino}-2-oxo-1H,2H,3H,4H-pyrimido[4,5-d][1,3]diazin-1-yl)phenyl]prop-2-enamide
FormulaC30H36N8O3
Mass556.6586
Exact Mass556.2910371
Composition C (64.73%), H (6.52%), N (20.13%), O (8.62%)
Atom Count77
PI10.38
Smilesc1(ccc(c(c1)OCCC)Nc1ncc2c(n1)N(C(=O)N(C2)C)c1cccc(c1)NC(=O)C=C)N1CCN(CC1)C
InChI1S/C30H36N8O3/c1-5-16-41-26-18-23(37-14-12-35(3)13-15-37)10-11-25(26)33-29-31-19-21-20-36(4)30(40)38
(28(21)34-29)24-9-7-8-22(17-24)32-27(39)6-2/h6-11,17-19H,2,5,12-16,20H2,1,3-4H3,(H,32,39)(H,31,33,34
)
InChIKeyKLJPSKHFOCZUNT-UHFFFAOYSA-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
Reference22339342
Compounds from ReferenceOther compounds from reference
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Reported activity against other enzymesNo activity data against other kinases present in database
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