Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0004325
Inhibitor ClassNaphthalene derivative
Molecule Name in Refrence Article26 (ML721)
IUPAC Name3-[(dimethylamino)methyl]-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
PI9.94
Smilesc1nc2c(c(c1)Oc1ccc3c(c1)C[C@@H](CC3)NC(=O)c1cc(cc(c1)CN(C)C)C(F)(F)F)CCC(=O)N2
InChI1S/C29H29F3N4O3/c1-36(2)16-17-11-20(13-21(12-17)29(30,31)32)28(38)34-22-5-3-18-4-6-23(15-19(18)14-22
)39-25-9-10-33-27-24(25)7-8-26(37)35-27/h4,6,9-13,15,22H,3,5,7-8,14,16H2,1-2H3,(H,34,38)(H,33,35,37)
/t22-/m1/s1
InChIKeyDZUFTTMDQLYMBE-JOCHJYFZSA-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 26392202
ChEMBL Link CHEMBL1688860
 
TOP