Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0003510
Inhibitor ClassImidazo-pyridine
Molecule Name in Refrence Article22 compound
IUPAC NameN-(2,6-difluorophenyl)-3-{3-[2-({4-[4-(4-methanesulfonylpiperazin-1-yl)piperidin-1-yl]-2-methoxyphenyl}amino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl}benzamide
FormulaC41H41F2N9O4S
Mass793.884
Exact Mass793.2970279
Composition C (62.03%), H (5.21%), F (4.79%), N (15.88%), O (8.06%), S (4.04%)
Atom Count98
PI7.32
Smilesc1cc(c(c(c1)F)NC(=O)c1cccc(c1)c1c(n2c(n1)cccc2)c1ccnc(n1)Nc1ccc(cc1OC)N1CC[C@H](CC1)N1CCN(CC1)S(=O)(=O)C)F
InChI1S/C41H41F2N9O4S/c1-56-35-26-30(49-19-15-29(16-20-49)50-21-23-51(24-22-50)57(2,54)55)12-13-33(35)45-
41-44-17-14-34(46-41)39-37(47-36-11-3-4-18-52(36)39)27-7-5-8-28(25-27)40(53)48-38-31(42)9-6-10-32(38
)43/h3-14,17-18,25-26,29H,15-16,19-24H2,1-2H3,(H,48,53)(H,44,45,46)
InChIKeyHMXWMMRCKSDFCV-UHFFFAOYSA-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
Reference19101143
Compounds from ReferenceOther compounds from reference
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Reported activity against other enzymesAurora A | Aurora B | B-Raf | IGF1R | IR | LCK | p-38a | ALL
Pub Chem Link -
Drug Bank Link -
ChemSpider Link 24713727
ChEMBL Link CHEMBL507714
 
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