Bioactive Compound Details
| BioID | bio2958 |
|---|---|
| Name | GEMILUKAST |
| ChEMBL ID | CHEMBL3597634 |
| Molecular Formula | C36H37F2NO5 |
| Molecular Weight | 601.69 |
| Molecular Weight (Monoisotopic) | 601.264 |
| Type | Small molecule |
| Max Phase | Phase 2 |
| Target ID | Tar12 |
| Target Name | Toll-like receptor 9 (TLR9) |
| Synonyms | GEMILUKAST|ONO-6950 |
| Smiles | Cc1c(F)cccc1CCCCOc1ccc(C#Cc2ccc(F)c3c(CCCC(=O)O)c(C)n(CCCC(=O)O)c23)cc1 |
| Inchi | InChI=1S/C36H37F2NO5/c1-24-27(9-5-11-31(24)37)8-3-4-23-44-29-19-15-26(16-20-29)14-17-28-18-21-32(38)35-30(10-6-12-33(40)41)25(2)39(36(28)35)22-7-13-34(42)43/h5,9,11,15-16,18-21H,3-4,6-8,10,12-13,22-23H2,1-2H3,(H,40,41)(H,42,43) |
| Inchi Key | SILHYVDKGHXGBL-UHFFFAOYSA-N |
| Molecular Species | ACID |
| Targets | 13.0 |
| Bioactivities | 35.0 |
| Np Likeness Score | -0.68 |
| Records Key | ['35', 'GEMILUKAST'] |
| Records Name | [4,4'-[4-Fluoro-7-(2-{4-[4-(3-fluoro-2-methylphenyl)butoxy]-phenyl}ethynyl)-2-methyl-1H-indole-1,3-diyl]dibutanoic Acid", 'GEMILUKAST']" |
| Withdrawn Flag | False |
| Orphan | 0 |
Molecular Structure
