Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0004326
Inhibitor ClassNaphthalene derivative
Molecule Name in Refrence Article27 (ML786)
IUPAC Name3-(2-aminopropan-2-yl)-N-[(2R)-7-[(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide
FormulaC29H29F3N4O3
Mass538.5608
Exact Mass538.2191754
Composition C (64.67%), H (5.43%), F (10.58%), N (10.4%), O (8.91%)
Atom Count68
PI10.61
Smilesc1nc2c(c(c1)Oc1ccc3c(c1)C[C@@H](CC3)NC(=O)c1cc(cc(c1)C(N)(C)C)C(F)(F)F)CCC(=O)N2
InChI1S/C29H29F3N4O3/c1-28(2,33)19-11-18(12-20(15-19)29(30,31)32)27(38)35-21-5-3-16-4-6-22(14-17(16)13-21
)39-24-9-10-34-26-23(24)7-8-25(37)36-26/h4,6,9-12,14-15,21H,3,5,7-8,13,33H2,1-2H3,(H,35,38)(H,34,36,
37)/t21-/m1/s1
InChIKeyGXEGTVQATHKFDH-OAQYLSRUSA-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
Reference21341678
Compounds from ReferenceOther compounds from reference
Find Similar Compounds
                                   

Reported activity against other enzymesAbl1 | B-Raf | C-Raf | DDR2 | EPHA2 | KDR | LCK | MEK | p38R | PDGFR | RET | B-Raf | ALL
Pub Chem Link -
Drug Bank Link -
ChemSpider Link 26393843
ChEMBL Link CHEMBL1688861
 
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