Epidermal Growth Factor Receptor Inhibitor Database


General Property
Molceule ID (DB)EGIN0002660
Inhibitor ClassDithiobis-indole
Molecule Name in Refrence Article10p compound
IUPAC Name(2S)-N-benzyl-3-[2-({3-[(2S)-2-(benzylcarbamoyl)-2-acetamidoethyl]-1H-indol-2-yl}sulfanyl)-1H-indol-3-yl]-2-acetamidopropanamide
FormulaC40H40N6O4S
Mass700.848
Exact Mass700.2831745
Composition C (68.55%), H (5.75%), N (11.99%), O (9.13%), S (4.58%)
Atom Count91
PI5.57
Smilesc1cccc2c1c(c([nH]2)Sc1[nH]c2c(c1C[C@@H](C(=O)NCc1ccccc1)NC(=O)C)cccc2)C[C@H](NC(=O)C)C(=O)NCc1ccccc1
InChI1S/C40H40N6O4S/c1-25(47)43-35(37(49)41-23-27-13-5-3-6-14-27)21-31-29-17-9-11-19-33(29)45-39(31)51-40
-32(30-18-10-12-20-34(30)46-40)22-36(44-26(2)48)38(50)42-24-28-15-7-4-8-16-28/h3-20,35-36,45-46H,21-
24H2,1-2H3,(H,41,49)(H,42,50)(H,43,47)(H,44,48)/t35-,36-/m0/s1
InChIKeyUZMVJKSIRUZSFO-ZPGRZCPFSA-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 8185525
ChEMBL Link CHEMBL346716
 
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