Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0001517
Inhibitor ClassAnilino-quinazoline
Molecule Name in Refrence Article8f compound
IUPAC NameN-{1-[(3-fluorophenyl)methyl]-1H-indazol-5-yl}-6-{4-[(methanesulfonylmethyl)amino]butoxy}quinazolin-4-amine
FormulaC28H29FN6O3S
Mass548.632
Exact Mass548.2005877
Composition C (61.3%), H (5.33%), F (3.46%), N (15.32%), O (8.75%), S (5.84%)
Atom Count68
PI11.27
Smilesc12c(ccc(c1)OCCCCNCS(=O)(=O)C)ncnc2Nc1cc2c(cc1)n(nc2)Cc1cccc(c1)F
InChI1S/C28H29FN6O3S/c1-39(36,37)19-30-11-2-3-12-38-24-8-9-26-25(15-24)28(32-18-31-26)34-23-7-10-27-21(14
-23)16-33-35(27)17-20-5-4-6-22(29)13-20/h4-10,13-16,18,30H,2-3,11-12,17,19H2,1H3,(H,31,32,34)
InChIKeyNWMZGKDXHRKYIH-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
Reference14684309
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 10053243
Drug Bank Link -
ChemSpider Link 8228803
ChEMBL Link CHEMBL14515
 
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