Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0004704
Inhibitor ClassAnilino-pyrimidine
Molecule Name in Refrence Article22 compound
IUPAC NameN-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}-6-methyl-5-{3-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]prop-1-yn-1-yl}pyrimidin-4-amine
FormulaC29H27ClFN5OS
Mass548.074
Exact Mass547.1608871
Composition C (63.55%), H (4.97%), Cl (6.47%), F (3.47%), N (12.78%), O (2.92%), S (5.85%)
Atom Count65
PI11.84
Smilesc1cc(cc(c1OCc1cccc(c1)F)Cl)Nc1c(c(ncn1)C)C#CCc1sc(cn1)CN1CCCC1
InChI1S/C29H27ClFN5OS/c1-20-25(8-5-9-28-32-16-24(38-28)17-36-12-2-3-13-36)29(34-19-33-20)35-23-10-11-27(2
6(30)15-23)37-18-21-6-4-7-22(31)14-21/h4,6-7,10-11,14-16,19H,2-3,9,12-13,17-18H2,1H3,(H,33,34,35)
InChIKeyALUNVBPVNDBMGF-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
Reference22101132
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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