Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0004711
Inhibitor ClassAnilino-pyrimidine
Molecule Name in Refrence Article21 compound
IUPAC NameN-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}-6-methyl-5-{3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]prop-1-yn-1-yl}pyrimidin-4-amine
FormulaC30H28ClFN4OS
Mass547.086
Exact Mass546.1656381
Composition C (65.86%), H (5.16%), Cl (6.48%), F (3.47%), N (10.24%), O (2.92%), S (5.86%)
Atom Count66
PI12.31
Smilesc1cc(cc(c1OCc1cccc(c1)F)Cl)Nc1c(c(ncn1)C)C#CCc1sc(cc1)CN1CCCC1
InChI1S/C30H28ClFN4OS/c1-21-27(9-5-8-25-11-12-26(38-25)18-36-14-2-3-15-36)30(34-20-33-21)35-24-10-13-29(2
8(31)17-24)37-19-22-6-4-7-23(32)16-22/h4,6-7,10-13,16-17,20H,2-3,8,14-15,18-19H2,1H3,(H,33,34,35)
InChIKeyLRUIXMSSEBMRIT-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
Find Similar Compounds
                                   

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