Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0000229
Inhibitor ClassPyrido-pyrimidine
Molecule Name in Refrence Article25 compound
IUPAC NameN-{4-[(3-chloro-4-fluorophenyl)amino]-7-(3-{[(1S)-3-hydroxy-1-methyl-4-[(morpholin-4-yl)amino]-2-oxocyclopent-3-en-1-yl]oxy}propoxy)pyrido[3,2-d]pyrimidin-6-yl}prop-2-enamide
FormulaC29H31ClFN7O6
Mass628.051
Exact Mass627.2008377
Composition C (55.46%), H (4.98%), Cl (5.64%), F (3.02%), N (15.61%), O (15.28%)
Atom Count75
PI6.7
SmilesO=C(Nc1nc2c(cc1OCCCO[C@@]1(C)CC(=C(C1=O)O)NN1CCOCC1)ncnc2Nc1ccc(c(c1)Cl)F)C=C
InChI1S/C29H31ClFN7O6/c1-3-23(39)35-27-22(14-20-24(36-27)28(33-16-32-20)34-17-5-6-19(31)18(30)13-17)43-9-
4-10-44-29(2)15-21(25(40)26(29)41)37-38-7-11-42-12-8-38/h3,5-6,13-14,16,37,40H,1,4,7-12,15H2,2H3,(H,
32,33,34)(H,35,36,39)/t29-/m0/s1
InChIKeyGREXLLYROZHWJH-LJAQVGFWSA-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 CHEMBL31656
 
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