| BioID | bio2433 |
|---|
| Name | POBILUKAST |
|---|
| ChEMBL ID | CHEMBL22776 |
|---|
| Molecular Formula | C26H34O5S |
|---|
| Molecular Weight | 458.62 |
|---|
| Molecular Weight (Monoisotopic) | 458.2127 |
|---|
| Type | Small molecule |
|---|
| Max Phase | Unknown |
|---|
| Target ID | Tar12 |
|---|
| Target Name | Toll-like receptor 9 (TLR9) |
|---|
| Synonyms | POBILUKAST|SKF-104353 |
|---|
| Smiles | O=C(O)CCS[C@H](c1ccccc1CCCCCCCCc1ccccc1)[C@@H](O)C(=O)O |
|---|
| Inchi | InChI=1S/C26H34O5S/c27-23(28)18-19-32-25(24(29)26(30)31)22-17-11-10-16-21(22)15-9-4-2-1-3-6-12-20-13-7-5-8-14-20/h5,7-8,10-11,13-14,16-17,24-25,29H,1-4,6,9,12,15,18-19H2,(H,27,28)(H,30,31)/t24-,25-/m1/s1 |
|---|
| Inchi Key | PZIFPMYXXCAOCC-JWQCQUIFSA-N |
|---|
| Molecular Species | ACID |
|---|
| Targets | 5.0 |
|---|
| Bioactivities | 14.0 |
|---|
| Np Likeness Score | 0.18 |
|---|
| Records Key | ['2a', 'SKF-104353', '18, SKF-104353', '30(SKF-104353)'] |
|---|
| Records Name | ['3-(2-Carboxy-ethylsulfanyl)-2-hydroxy-3-[2-(8-phenyl-octyl)-phenyl]-propionic acid', '3-(2-Carboxy-ethylsulfanyl)-2-hydroxy-3-[2-(8-phenyl-octyl)-phenyl]-propionic acid', '3-(2-Carboxy-ethylsulfanyl)-2-hydroxy-3-[2-(8-phenyl-octyl)-phenyl]-propionic acid (SKF-104353)', '(2S,3R)-3-(2-Carboxy-ethylsulfanyl)-2-hydroxy-3-[2-(8-phenyl-octyl)-phenyl]-propionic acid'] |
|---|
| Withdrawn Flag | False |
|---|
| Orphan | 0 |
|---|
