Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0004178
Inhibitor ClassIsoindole-dione
Molecule Name in Refrence ArticleEDOTECARIN
IUPAC Name13-[(1,3-dihydroxypropan-2-yl)amino]-6,20-dihydroxy-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
FormulaC29H28N4O12
Mass624.5522
Exact Mass624.1703724
Composition C (55.77%), H (4.52%), N (8.97%), O (30.74%)
Atom Count73
PI5.51
SmilesC(CO)(CO)Nn1c(=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/C29H28N4O12/c34-7-10(8-35)31-32-27(42)20-18-13-3-1-11(37)5-15(13)30-22(18)23-19(21(20)28(32)43)14
-4-2-12(38)6-16(14)33(23)45-29-26(41)25(40)24(39)17(9-36)44-29/h1-6,10,17,24-26,29-31,34-41H,7-9H2/t
17-,24-,25+,26-,29+/m1/s1
InChIKeyLOOUCKLUDHIJPN-FEFYABCISA-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 23338138
ChEMBL Link CHEMBL447069
 
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