Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0002732
Inhibitor ClassAcrylo-phenone
Molecule Name in Refrence Article18 compound
IUPAC Name(2S)-1-[4-(benzyloxy)phenyl]-2-[(dimethylamino)methyl]-3-[(3,4-dimethylphenyl)sulfanyl]propan-1-one
FormulaC27H31NO2S
Mass433.606
Exact Mass433.2075499
Composition C (74.79%), H (7.21%), N (3.23%), O (7.38%), S (7.39%)
Atom Count62
PI11.84
SmilesCN(C)C[C@H](CSc1cc(C)c(C)cc1)C(=O)c1ccc(OCc2ccccc2)cc1
InChI1S/C27H31NO2S/c1-20-10-15-26(16-21(20)2)31-19-24(17-28(3)4)27(29)23-11-13-25(14-12-23)30-18-22-8-6-5
-7-9-22/h5-16,24H,17-19H2,1-4H3/t24-/m1/s1
InChIKeyJAWVVQKVYZUJTE-XMMPIXPASA-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
Reference7608909
Compounds from ReferenceOther compounds from reference
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Reported activity against other enzymesv-ab1 | c-Src | PKC | ALL
Pub Chem Link -
Drug Bank Link -
ChemSpider Link 8224082
ChEMBL Link CHEMBL1189319
 
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