Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0003110
Inhibitor ClassAnilino-pyrimidine
Molecule Name in Refrence Article25 compound
IUPAC Name(2Z)-3-[4-({3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}amino)-6-methylpyrimidin-5-yl]-1-(4-ethylpiperazin-1-yl)-2-fluoroprop-2-en-1-one
FormulaC27H28ClF2N5O2
Mass527.993
Exact Mass527.1899593
Composition C (61.42%), H (5.35%), Cl (6.71%), F (7.2%), N (13.26%), O (6.06%)
Atom Count65
PI11.31
Smilesc1(c(ncnc1Nc1cc(c(cc1)OCc1cc(ccc1)F)Cl)C)/C=C(/C(=O)N1CCN(CC1)CC)F
InChI1S/C27H28ClF2N5O2/c1-3-34-9-11-35(12-10-34)27(36)24(30)15-22-18(2)31-17-32-26(22)33-21-7-8-25(23(28)
14-21)37-16-19-5-4-6-20(29)13-19/h4-8,13-15,17H,3,9-12,16H2,1-2H3,(H,31,32,33)/b24-15-
InChIKeyDDUXEFVABXYEDJ-IWIPYMOSSA-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
Reference21334203
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 53322414
Drug Bank Link -
ChemSpider Link 26388760
ChEMBL Link CHEMBL1683969
 
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