Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0004554
Inhibitor ClassPyrimido-Pyrimidine
Molecule Name in Refrence Article2n
IUPAC NameN-[3-(7-{[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]amino}-3-methyl-2-oxo-1H,2H,3H,4H-pyrimido[4,5-d][1,3]diazin-1-yl)phenyl]prop-2-enamide
FormulaC27H29FN8O2
Mass516.57
Exact Mass516.2397504
Composition C (62.78%), H (5.66%), F (3.68%), N (21.69%), O (6.19%)
Atom Count67
PI9.85
Smilesc1(ccc(c(c1)F)Nc1ncc2c(n1)N(C(=O)N(C2)C)c1cccc(c1)NC(=O)C=C)N1CCN(CC1)C
InChI1S/C27H29FN8O2/c1-4-24(37)30-19-6-5-7-21(14-19)36-25-18(17-34(3)27(36)38)16-29-26(32-25)31-23-9-8-20
(15-22(23)28)35-12-10-33(2)11-13-35/h4-9,14-16H,1,10-13,17H2,2-3H3,(H,30,37)(H,29,31,32)
InChIKeyNTELLZOPFKQQHJ-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
Pub Chem Link 57341299
Drug Bank Link -
ChemSpider Link 28527985
ChEMBL Link -
 
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