Bioactive Compound Details
| BioID | bio2296 |
|---|---|
| Name | IRALUKAST |
| ChEMBL ID | CHEMBL1206833 |
| Molecular Formula | C38H37F3O8S |
| Molecular Weight | 710.77 |
| Molecular Weight (Monoisotopic) | 710.2161 |
| Type | Small molecule |
| Max Phase | Phase 2 |
| Target ID | Tar12 |
| Target Name | Toll-like receptor 9 (TLR9) |
| Synonyms | IRALUKAST |
| Smiles | CCCc1c(OCCCC/C=C\C=C\[C@H](Sc2ccc3c(=O)cc(C(=O)O)oc3c2)[C@H](O)c2cccc(C(F)(F)F)c2)ccc(C(C)=O)c1O |
| Inchi | InChI=1S/C38H37F3O8S/c1-3-11-29-31(18-17-27(23(2)42)36(29)45)48-19-9-7-5-4-6-8-14-34(35(44)24-12-10-13-25(20-24)38(39,40)41)50-26-15-16-28-30(43)22-33(37(46)47)49-32(28)21-26/h4,6,8,10,12-18,20-22,34-35,44-45H,3,5,7,9,11,19H2,1-2H3,(H,46,47)/b6-4-,14-8+/t34-,35+/m0/s1 |
| Inchi Key | IXJCHVMUTFCRBH-SDUHDBOFSA-N |
| Molecular Species | ACID |
| Targets | None |
| Bioactivities | None |
| Np Likeness Score | 0.28 |
| Records Key | ['IRALUKAST'] |
| Records Name | ['IRALUKAST'] |
| Withdrawn Flag | False |
| Orphan | 0 |
Molecular Structure
