Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0004175
Inhibitor ClassIsoindole-dione
Molecule Name in Refrence Article22g compound
IUPAC Name6,20-dihydroxy-13-[(pyridin-4-ylmethyl)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
FormulaC32H27N5O10
Mass641.5843
Exact Mass641.1757921
Composition C (59.91%), H (4.24%), N (10.92%), O (24.94%)
Atom Count74
PI6.12
Smilesc1(ccncc1)CNn1c(=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
InChI1S/C32H27N5O10/c38-12-20-27(41)28(42)29(43)32(46-20)47-37-19-10-15(40)2-4-17(19)22-24-23(21-16-3-1-1
4(39)9-18(16)35-25(21)26(22)37)30(44)36(31(24)45)34-11-13-5-7-33-8-6-13/h1-10,20,27-29,32,34-35,38-4
3H,11-12H2/t20-,27-,28+,29-,32+/m1/s1
InChIKeyXEZUYMNGNKRDNI-NLOMZQFXSA-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 23338133
ChEMBL Link CHEMBL455328
 
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