General Property |
Molceule ID (DB) | EGIN0002739 |
Inhibitor Class | Diselenobis-indole |
Molecule Name in Refrence Article | 2 compound |
IUPAC Name | (2R)-2-amino-3-[2-({3-[(2R)-2-amino-2-(benzylcarbamoyl)ethyl]-1H-indol-2-yl}disulfanyl)-1H-indol-3-yl]-N-benzylpropanamide |
Formula | C36H36N6O2S2 |
Mass | 648.84 |
Exact Mass | 648.2341158 |
Composition | C (66.64%), H (5.59%), N (12.95%), O (4.93%), S (9.88%) |
Atom Count | 82 |
PI | 10.52 |
Smiles | c1(c(c2c([nH]1)cccc2)C[C@H](C(=O)NCc1ccccc1)N)SSc1c(c2c([nH]1)cccc2)C[C@H](C(=O)NCc1ccccc1)N |
InChI | 1S/C36H36N6O2S2/c37-29(33(43)39-21-23-11-3-1-4-12-23)19-27-25-15-7-9-17-31(25)41-35(27)45-46-36-28(2
6-16-8-10-18-32(26)42-36)20-30(38)34(44)40-22-24-13-5-2-6-14-24/h1-18,29-30,41-42H,19-22,37-38H2,(H,
39,43)(H,40,44)/t29-,30-/m1/s1 |
InChIKey | MCNYLFAPBYIPPD-LOYHVIPDSA-N |
2D Structure | | Structure Backbone | |
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View Structure in Jmol | Click to view 3 d structure Download Mol File |
Drug Like Property | Druglikeliness |
Symmetry & Geometry | Symmetry And Geometrical Information |
Activity & Binding | Activity against isoform and covalant binding information |
Topological Properties | Descriptors |
Reference | 7837241 | 9046331 | |
Compounds from Reference | Other compounds from reference |
Find Similar Compounds | |
Reported activity against other enzymes | SRC | |
Pub Chem Link |
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Drug Bank Link | - |
ChemSpider Link | 4485264 |
ChEMBL Link | CHEMBL336174 |