Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0000226
Inhibitor ClassPyrido-pyrimidine
Molecule Name in Refrence Article22 compound
IUPAC NameN-{4-[(3-chloro-4-fluorophenyl)amino]-7-(4-{[(1S)-3-hydroxy-1-methyl-4-[(morpholin-4-yl)amino]-2-oxocyclopent-3-en-1-yl]oxy}butyl)pyrido[3,2-d]pyrimidin-6-yl}prop-2-enamide
FormulaC30H33ClFN7O5
Mass626.078
Exact Mass625.2215731
Composition C (57.55%), H (5.31%), Cl (5.66%), F (3.03%), N (15.66%), O (12.78%)
Atom Count77
PI6.89
SmilesO=C(Nc1nc2c(cc1CCCCO[C@@]1(C)CC(=C(C1=O)O)NN1CCOCC1)ncnc2Nc1ccc(c(c1)Cl)F)C=C
InChI1S/C30H33ClFN7O5/c1-3-24(40)36-28-18(14-22-25(37-28)29(34-17-33-22)35-19-7-8-21(32)20(31)15-19)6-4-5
-11-44-30(2)16-23(26(41)27(30)42)38-39-9-12-43-13-10-39/h3,7-8,14-15,17,38,41H,1,4-6,9-13,16H2,2H3,(
H,33,34,35)(H,36,37,40)/t30-/m0/s1
InChIKeyNAULWLCWXKKDDW-PMERELPUSA-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
Reference10753475
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 -
ChEMBL Link CHEMBL281543
 
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