Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0004173
Inhibitor ClassAnthraquinone
Molecule Name in Refrence Article4_5_atropisomer compound
IUPAC Name1,7-dihydroxy-3-methoxy-6-methyl-2-[(5S,6R,7R,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-5,6,7,8,9,10-hexahydroanthracen-1-yl]-9,10-dihydroanthracene-9,10-dione
FormulaC32H26O13
Mass618.541
Exact Mass618.1373409
Composition C (62.14%), H (4.24%), O (33.63%)
Atom Count71
PI2.12
Smilesc1(cc(c2c(c1c1c(cc3c(c1O)C(=O)c1c(C3=O)cc(c(c1)O)C)OC)C(=O)C1=C(C2=O)[C@@H]([C@H]([C@]([C@@H]1O)(C)O)O)O)O)OC
InChI1S/C32H26O13/c1-9-5-10-11(6-13(9)33)25(36)17-12(24(10)35)7-15(44-3)20(26(17)37)19-16(45-4)8-14(34)18
-21(19)28(39)23-22(27(18)38)29(40)31(42)32(2,43)30(23)41/h5-8,29-31,33-34,37,40-43H,1-4H3/t29-,30+,3
1+,32+/m0/s1
InChIKeyWNKYPOGUIDZODB-SYEZAVJTSA-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
Reference19271717
Compounds from ReferenceOther compounds from reference
Find Similar Compounds
                                   

Reported activity against other enzymesARK5 | Aurora A | Aurora B | B-RAF-VE | CDK4/CycD1 | COT | EPHB4 | FAK | FLT3 | IGF1R | InsR | MET | PDGFR beta | SAK | SRC | TIE2 | VEGFR2 | VEGFR3 | ALL
Pub Chem Link -
Drug Bank Link -
ChemSpider Link 24622033 28537519
ChEMBL Link CHEMBL554993
 
TOP