Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0000787
Inhibitor ClassAnilino-pyrimidine
Molecule Name in Refrence Article8l compound
IUPAC NameN-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}-5-[2-(pyridin-3-yl)ethynyl]pyrimidin-4-amine
FormulaC24H16ClFN4O
Mass430.861
Exact Mass430.0996671
Composition C (66.9%), H (3.74%), Cl (8.23%), F (4.41%), N (13%), O (3.71%)
Atom Count47
PI9.27
Smilesc1c(cc(cc1)COc1c(cc(cc1)Nc1ncncc1C#Cc1cccnc1)Cl)F
InChI1S/C24H16ClFN4O/c25-22-12-21(8-9-23(22)31-15-18-3-1-5-20(26)11-18)30-24-19(14-28-16-29-24)7-6-17-4-2
-10-27-13-17/h1-5,8-14,16H,15H2,(H,28,29,30)
InChIKeyDRTZXIIFBAIOBW-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
Reference16483772
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 11502887
Drug Bank Link -
ChemSpider Link 9677689
ChEMBL Link CHEMBL438440
 
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