Bioactive Compound Details
| BioID | bio1991 |
|---|---|
| Name | BURAPITANT |
| ChEMBL ID | CHEMBL3544947 |
| Molecular Formula | C31H35Cl2F6N3O3 |
| Molecular Weight | 682.53 |
| Molecular Weight (Monoisotopic) | 681.196 |
| Type | Small molecule |
| Max Phase | Phase 2 |
| Target ID | Tar12 |
| Target Name | Toll-like receptor 9 (TLR9) |
| Synonyms | BURAPITANT|Burapitant|SSR-240600|SSR240600|SSR240600C |
| Smiles | CC(C)(C(N)=O)C1CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCO2)CC1 |
| Inchi | InChI=1S/C31H35Cl2F6N3O3/c1-28(2,27(40)44)20-5-8-41(9-6-20)10-7-29(21-3-4-24(32)25(33)17-21)18-42(11-12-45-29)26(43)15-19-13-22(30(34,35)36)16-23(14-19)31(37,38)39/h3-4,13-14,16-17,20H,5-12,15,18H2,1-2H3,(H2,40,44) |
| Inchi Key | ZLNYUCXXSDDIFU-UHFFFAOYSA-N |
| Molecular Species | BASE |
| Targets | None |
| Bioactivities | None |
| Np Likeness Score | -0.74 |
| Records Key | ['BURAPITANT'] |
| Records Name | ['BURAPITANT'] |
| Withdrawn Flag | False |
| Orphan | 0 |
Molecular Structure
