General Property |
Molceule ID (DB) | EGIN0003455 |
Inhibitor Class | Chalcone |
Molecule Name in Refrence Article | 6c compound |
IUPAC Name | 4-[(2E)-2-{[(4-bromophenyl)methyl]sulfanyl}-3-(4-fluoro-3-nitrophenyl)prop-2-enoyl]benzoic acid |
Formula | C23H15BrFNO5S |
Mass | 516.336 |
Exact Mass | 514.9838341 |
Composition | C (53.5%), H (2.93%), Br (15.48%), F (3.68%), N (2.71%), O (15.49%), S (6.21%) |
Atom Count | 47 |
PI | No isoelectric point. |
Smiles | C(=O)(c1ccc(cc1)C(=O)/C(=Cc1cc(c(cc1)F)[N+](=O)[O-])/SCc1ccc(cc1)Br)O |
InChI | 1S/C23H15BrFNO5S/c24-18-8-1-14(2-9-18)13-32-21(12-15-3-10-19(25)20(11-15)26(30)31)22(27)16-4-6-17(7-
5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+ |
InChIKey | VTLBOGLRMDPIDX-CIAFOILYSA-N |
2D Structure | ![](./image/EGIN0003455.png) | Structure Backbone | ![](./frame/f_EGIN0003455.png) |
|
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 | 20188579 |
Compounds from Reference | Other compounds from reference |
Find Similar Compounds | |
Reported activity against other enzymes | ErbB2 | EGFR | CDK1 | PlK1 | Src | Lyn-B | BCR-ABL | ALL |
Pub Chem Link |
-
|
Drug Bank Link | - |
ChemSpider Link | 26352294 |
ChEMBL Link | CHEMBL1242482 |