Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0003916
Inhibitor ClassPhthalimide
Molecule Name in Refrence Article5k compound
IUPAC Name3-{5,21-dihydroxy-12,14-dioxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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-nonaen-13-yl}-1-phenylurea
FormulaC33H27N5O10
Mass653.595
Exact Mass653.1757921
Composition C (60.64%), H (4.16%), N (10.72%), O (24.48%)
Atom Count75
PI3.06
Smilesn1(c(=O)c2c(c1=O)c1c(n([C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)c3c1cccc3O)c1c2c2c([nH]1)c(O)ccc2)NC(=O)Nc1ccccc1
InChI1S/C33H27N5O10/c39-12-18-27(42)28(43)29(44)32(48-18)37-25-15(9-5-11-17(25)41)20-22-21(19-14-8-4-10-1
6(40)23(14)35-24(19)26(20)37)30(45)38(31(22)46)36-33(47)34-13-6-2-1-3-7-13/h1-11,18,27-29,32,35,39-4
4H,12H2,(H2,34,36,47)/t18-,27-,28+,29-,32-/m1/s1
InChIKeyBAGFJAHULYYFOE-NOFHJTDCSA-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
Reference10340602
Compounds from ReferenceOther compounds from reference
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Reported activity against other enzymesPKC |
Pub Chem Link -
Drug Bank Link -
ChemSpider Link 23118667
ChEMBL Link CHEMBL19978
 
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