Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0002661
Inhibitor ClassDithiobis-indole
Molecule Name in Refrence Article10q compound
IUPAC Name(2S)-N-benzyl-3-[2-({3-[(2S)-2-(benzylcarbamoyl)-2-(trifluoroacetamido)ethyl]-1H-indol-2-yl}sulfanyl)-1H-indol-3-yl]-2-(trifluoroacetamido)propanamide
FormulaC40H34F6N6O4S
Mass808.791
Exact Mass808.2266435
Composition C (59.4%), H (4.24%), F (14.09%), N (10.39%), O (7.91%), S (3.96%)
Atom Count91
PI0.79
Smilesc1cccc2c1c(c([nH]2)Sc1[nH]c2c(c1C[C@@H](C(=O)NCc1ccccc1)NC(=O)C(F)(F)F)cccc2)C[C@H](NC(=O)C(F)(F)F)C(=O)NCc1ccccc1
InChI1S/C40H34F6N6O4S/c41-39(42,43)37(55)51-31(33(53)47-21-23-11-3-1-4-12-23)19-27-25-15-7-9-17-29(25)49-
35(27)57-36-28(26-16-8-10-18-30(26)50-36)20-32(52-38(56)40(44,45)46)34(54)48-22-24-13-5-2-6-14-24/h1
-18,31-32,49-50H,19-22H2,(H,47,53)(H,48,54)(H,51,55)(H,52,56)/t31-,32-/m0/s1
InChIKeyGWNBCFWWQVMFOY-ACHIHNKUSA-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 CHEMBL350882
 
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