Bioactive Compound Details
| BioID | bio2275 |
|---|---|
| Name | SIMENEPAG |
| ChEMBL ID | CHEMBL2103859 |
| Molecular Formula | C23H29NO5S |
| Molecular Weight | 431.55 |
| Molecular Weight (Monoisotopic) | 431.1766 |
| Type | Small molecule |
| Max Phase | Phase 2 |
| Target ID | Tar12 |
| Target Name | Toll-like receptor 9 (TLR9) |
| Synonyms | AGN 210676|AGN-210676|AGN210676|SIMENEPAG |
| Smiles | CCCCC[C@H](O)c1ccc(N2C(=O)CC[C@@H]2COCc2ccc(C(=O)O)s2)cc1 |
| Inchi | InChI=1S/C23H29NO5S/c1-2-3-4-5-20(25)16-6-8-17(9-7-16)24-18(10-13-22(24)26)14-29-15-19-11-12-21(30-19)23(27)28/h6-9,11-12,18,20,25H,2-5,10,13-15H2,1H3,(H,27,28)/t18-,20+/m1/s1 |
| Inchi Key | NGKFLYGSJDSBQC-QUCCMNQESA-N |
| Molecular Species | ACID |
| Targets | None |
| Bioactivities | None |
| Np Likeness Score | -0.34 |
| Records Key | ['SIMENEPAG'] |
| Records Name | ['SIMENEPAG'] |
| Withdrawn Flag | False |
| Orphan | 0 |
Molecular Structure
