Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0001599
Inhibitor ClassPyrimidine
Molecule Name in Refrence Article20 compound
IUPAC Name(3R,5R)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}amino)thieno[3,2-d]pyrimidin-6-yl]ethynyl}pyrrolidin-3-yl N-ethylcarbamate
FormulaC28H25ClFN5O3S
Mass566.046
Exact Mass565.1350663
Composition C (59.41%), H (4.45%), Cl (6.26%), F (3.36%), N (12.37%), O (8.48%), S (5.66%)
Atom Count64
PI11.42
SmilesC1[C@@H](C[C@H](C#Cc2cc3c(s2)c(ncn3)Nc2cc(c(cc2)OCc2cc(ccc2)F)Cl)N1)OC(=O)NCC
InChI1S/C28H25ClFN5O3S/c1-2-31-28(36)38-21-11-19(32-14-21)6-8-22-13-24-26(39-22)27(34-16-33-24)35-20-7-9-
25(23(29)12-20)37-15-17-4-3-5-18(30)10-17/h3-5,7,9-10,12-13,16,19,21,32H,2,11,14-15H2,1H3,(H,31,36)(
H,33,34,35)/t19-,21+/m0/s1
InChIKeyIYINYGZMZPUBOK-PZJWPPBQSA-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
Find Similar Compounds
                                   

Reported activity against other enzymesNo activity data against other kinases present in database
Pub Chem Link 25263279
Drug Bank Link -
ChemSpider Link 23344725
ChEMBL Link CHEMBL466174
 
TOP