Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0004177
Inhibitor ClassIsoindole-dione
Molecule Name in Refrence Article23c compound
IUPAC Name6,20-dihydroxy-13-({[3-(hydroxymethyl)pyridin-4-yl]methyl}amino)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione
FormulaC33H29N5O11
Mass671.6103
Exact Mass671.1863568
Composition C (59.02%), H (4.35%), N (10.43%), O (26.2%)
Atom Count78
PI5.95
Smilesn1(c(=O)c2c(c1=O)c1c3c([nH]c1c1c2c2ccc(cc2n1O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)cc(cc3)O)NCc1ccncc1CO
InChI1S/C33H29N5O11/c39-11-14-9-34-6-5-13(14)10-35-37-31(46)24-22-17-3-1-15(41)7-19(17)36-26(22)27-23(25(
24)32(37)47)18-4-2-16(42)8-20(18)38(27)49-33-30(45)29(44)28(43)21(12-40)48-33/h1-9,21,28-30,33,35-36
,39-45H,10-12H2/t21-,28-,29+,30-,33+/m1/s1
InChIKeyWBTSSKZUOZKBDD-OJSVXGLKSA-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
Reference19397324
Compounds from ReferenceOther compounds from reference
Find Similar Compounds
                                   

Reported activity against other enzymesPKC | Topo I | ALL
Pub Chem Link -
Drug Bank Link -
ChemSpider Link 23338155
ChEMBL Link CHEMBL509544
 
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