Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0000546
Inhibitor ClassAnilino-quinazoline
Molecule Name in Refrence Article18 compound
IUPAC Name6-[3-(1,3-benzothiazol-2-ylsulfanyl)propoxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine
FormulaC25H20ClFN4O2S2
Mass527.033
Exact Mass526.0700232
Composition C (56.97%), H (3.82%), Cl (6.73%), F (3.6%), N (10.63%), O (6.07%), S (12.17%)
Atom Count55
PI10.35
Smilesc12c(cc(c(c1)OCCCSc1nc3c(s1)cccc3)OC)ncnc2Nc1ccc(c(c1)Cl)F
InChI1S/C25H20ClFN4O2S2/c1-32-21-13-20-16(24(29-14-28-20)30-15-7-8-18(27)17(26)11-15)12-22(21)33-9-4-10-3
4-25-31-19-5-2-3-6-23(19)35-25/h2-3,5-8,11-14H,4,9-10H2,1H3,(H,28,29,30)
InChIKeyAQFJGUYVCSHQAA-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 24623632
ChEMBL Link CHEMBL557440
 
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