Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0000553
Inhibitor ClassAnilino-quinazoline
Molecule Name in Refrence Article25 compound
IUPAC Name6-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]-7-methoxy-N-[4-(trifluoromethoxy)phenyl]quinazolin-4-amine
FormulaC26H21F3N4O4S
Mass542.53
Exact Mass542.1235605
Composition C (57.56%), H (3.9%), F (10.51%), N (10.33%), O (11.8%), S (5.91%)
Atom Count59
PI10.56
Smilesc12c(cc(c(c1)OCCCSc1nc3c(o1)cccc3)OC)ncnc2Nc1ccc(cc1)OC(F)(F)F
InChI1S/C26H21F3N4O4S/c1-34-22-14-20-18(24(31-15-30-20)32-16-7-9-17(10-8-16)37-26(27,28)29)13-23(22)35-11
-4-12-38-25-33-19-5-2-3-6-21(19)36-25/h2-3,5-10,13-15H,4,11-12H2,1H3,(H,30,31,32)
InChIKeyATVWBFZXXLXMRW-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
Reference18771819
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 -
Drug Bank Link -
ChemSpider Link 24619457
ChEMBL Link CHEMBL550853
 
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