Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0002657
Inhibitor ClassDithiobis-indole
Molecule Name in Refrence Article10m compound
IUPAC Name1-[5-({[4-(2-{[3-(3-{[(3-acetyl-4-hydroxyphenyl)methyl]amino}but-3-en-1-yl)-1H-indol-2-yl]sulfanyl}-1H-indol-3-yl)but-1-en-2-yl]amino}methyl)-2-hydroxyphenyl]ethan-1-one
FormulaC42H42N4O4S
Mass698.872
Exact Mass698.2926765
Composition C (72.18%), H (6.06%), N (8.02%), O (9.16%), S (4.59%)
Atom Count93
PI9.23
Smilesc1cccc2c1c(c([nH]2)Sc1c(c2ccccc2[nH]1)CCC(=C)NCc1cc(c(cc1)O)C(=O)C)CCC(=C)NCc1ccc(c(c1)C(=O)C)O
InChI1S/C42H42N4O4S/c1-25(43-23-29-15-19-39(49)35(21-29)27(3)47)13-17-33-31-9-5-7-11-37(31)45-41(33)51-42
-34(32-10-6-8-12-38(32)46-42)18-14-26(2)44-24-30-16-20-40(50)36(22-30)28(4)48/h5-12,15-16,19-22,43-4
6,49-50H,1-2,13-14,17-18,23-24H2,3-4H3
InChIKeyQBAGMMCQUOXKLX-UHFFFAOYSA-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
Reference7510340
Compounds from ReferenceOther compounds from reference
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Reported activity against other enzymesSRC |
Pub Chem Link -
Drug Bank Link -
ChemSpider Link -
ChEMBL Link CHEMBL154822
 
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