Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0002658
Inhibitor ClassDithiobis-indole
Molecule Name in Refrence Article10n compound
IUPAC Name5-({[4-(2-{[3-(3-{[(3-formyl-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-hydroxybenzaldehyde
FormulaC40H38N4O4S
Mass670.819
Exact Mass670.2613764
Composition C (71.62%), H (5.71%), N (8.35%), O (9.54%), S (4.78%)
Atom Count87
PI8.32
Smilesc1cccc2c1c(c([nH]2)Sc1c(c2ccccc2[nH]1)CCC(=C)NCc1cc(c(cc1)O)C=O)CCC(=C)NCc1ccc(c(c1)C=O)O
InChI1S/C40H38N4O4S/c1-25(41-21-27-13-17-37(47)29(19-27)23-45)11-15-33-31-7-3-5-9-35(31)43-39(33)49-40-34
(32-8-4-6-10-36(32)44-40)16-12-26(2)42-22-28-14-18-38(48)30(20-28)24-46/h3-10,13-14,17-20,23-24,41-4
4,47-48H,1-2,11-12,15-16,21-22H2
InChIKeyHGRXKIQKAPCORX-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 enzymesNo activity data against other kinases present in database
Pub Chem Link -
Drug Bank Link -
ChemSpider Link -
ChEMBL Link CHEMBL347668
 
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