Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0001976
Inhibitor ClassPyrazolo-pyrimidine
Molecule Name in Refrence Article12a compound
IUPAC Name1-(2-{[4-({3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}amino)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]oxy}ethyl)piperidin-4-ol
FormulaC25H26ClFN6O3
Mass512.964
Exact Mass512.1738946
Composition C (58.54%), H (5.11%), Cl (6.91%), F (3.7%), N (16.38%), O (9.36%)
Atom Count62
PI8.05
Smilesn1cnc(c2c1[nH]nc2OCCN1CC[C@H](CC1)O)Nc1ccc(c(c1)Cl)OCc1cc(ccc1)F
InChI1S/C25H26ClFN6O3/c26-20-13-18(4-5-21(20)36-14-16-2-1-3-17(27)12-16)30-23-22-24(29-15-28-23)31-32-25(
22)35-11-10-33-8-6-19(34)7-9-33/h1-5,12-13,15,19,34H,6-11,14H2,(H2,28,29,30,31,32)
InChIKeyZXQYLBWEILBYIE-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
Reference18182285
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 11620487
Drug Bank Link -
ChemSpider Link 9795235
ChEMBL Link CHEMBL255376
 
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