Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0001589
Inhibitor ClassPyrimidine
Molecule Name in Refrence Article6j compound
IUPAC Name(3R,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}amino)thieno[3,2-d]pyrimidin-6-yl]ethynyl}pyrrolidin-3-yl N-(2-methanesulfonylethyl)carbamate
FormulaC29H27ClFN5O5S2
Mass644.137
Exact Mass643.1126163
Composition C (54.07%), H (4.22%), Cl (5.5%), F (2.95%), N (10.87%), O (12.42%), S (9.96%)
Atom Count70
PI10.99
Smilesn1cnc2c(c1Nc1ccc(c(c1)Cl)OCc1cccc(c1)F)sc(c2)C#C[C@H]1NC[C@@H](C1)OC(=O)NCCS(=O)(=O)C
InChI1S/C29H27ClFN5O5S2/c1-43(38,39)10-9-32-29(37)41-22-12-20(33-15-22)5-7-23-14-25-27(42-23)28(35-17-34-
25)36-21-6-8-26(24(30)13-21)40-16-18-3-2-4-19(31)11-18/h2-4,6,8,11,13-14,17,20,22,33H,9-10,12,15-16H
2,1H3,(H,32,37)(H,34,35,36)/t20-,22-/m1/s1
InChIKeyNWDMCJXGXJGDKM-IFMALSPDSA-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
Reference19028424
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 25263272
Drug Bank Link -
ChemSpider Link 23344602
ChEMBL Link CHEMBL504034
 
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