Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0000230
Inhibitor ClassPyrido-pyrimidine
Molecule Name in Refrence Article26 compound
IUPAC NameN-{4-[(3-chloro-4-fluorophenyl)amino]-7-(3-{[(1R)-3-hydroxy-1-methyl-4-[(morpholin-4-yl)amino]-2-oxocyclopent-3-en-1-yl]oxy}propoxy)pyrido[3,2-d]pyrimidin-6-yl}-N-methylprop-2-enamide
FormulaC30H33ClFN7O6
Mass642.078
Exact Mass641.2164877
Composition C (56.12%), H (5.18%), Cl (5.52%), F (2.96%), N (15.27%), O (14.95%)
Atom Count78
PI6.69
SmilesO=C(N(c1nc2c(cc1OCCCO[C@]1(C)CC(=C(C1=O)O)NN1CCOCC1)ncnc2Nc1ccc(c(c1)Cl)F)C)C=C
InChI1S/C30H33ClFN7O6/c1-4-24(40)38(3)29-23(15-21-25(36-29)28(34-17-33-21)35-18-6-7-20(32)19(31)14-18)44-
10-5-11-45-30(2)16-22(26(41)27(30)42)37-39-8-12-43-13-9-39/h4,6-7,14-15,17,37,41H,1,5,8-13,16H2,2-3H
3,(H,33,34,35)/t30-/m1/s1
InChIKeyGCWTVADGWZALNW-SSEXGKCCSA-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 CHEMBL31630
 
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