Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0001601
Inhibitor ClassPyrimidine
Molecule Name in Refrence Article22 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 morpholine-4-carboxylate
FormulaC30H27ClFN5O4S
Mass608.083
Exact Mass607.145631
Composition C (59.26%), H (4.48%), Cl (5.83%), F (3.12%), N (11.52%), O (10.52%), S (5.27%)
Atom Count69
PI11.48
SmilesC1[C@@H](C[C@H](C#Cc2cc3c(s2)c(ncn3)Nc2cc(c(cc2)OCc2cc(ccc2)F)Cl)N1)OC(=O)N1CCOCC1
InChI1S/C30H27ClFN5O4S/c31-25-14-22(5-7-27(25)40-17-19-2-1-3-20(32)12-19)36-29-28-26(34-18-35-29)15-24(42
-28)6-4-21-13-23(16-33-21)41-30(38)37-8-10-39-11-9-37/h1-3,5,7,12,14-15,18,21,23,33H,8-11,13,16-17H2
,(H,34,35,36)/t21-,23+/m0/s1
InChIKeyNKOJMDRKLJSOJR-JTHBVZDNSA-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 25263281
Drug Bank Link -
ChemSpider Link 23344727
ChEMBL Link CHEMBL450396
 
TOP