Bioactive Compound Details
| BioID | bio2281 |
|---|---|
| Name | MAROPITANT CITRATE |
| ChEMBL ID | CHEMBL2107353 |
| Molecular Formula | C38H50N2O9 |
| Molecular Weight | 678.82 |
| Molecular Weight (Monoisotopic) | 468.3141 |
| Type | Small molecule |
| Max Phase | Unknown |
| Target ID | Tar12 |
| Target Name | Toll-like receptor 9 (TLR9) |
| Synonyms | CERENIA|CJ-11,972|CJ-11972|MAROPITANT CITRATE|MAROPITANT CITRATE MONOHYDRATE |
| Smiles | COc1ccc(C(C)(C)C)cc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1.O.O=C(O)CC(O)(CC(=O)O)C(=O)O |
| Inchi | InChI=1S/C32H40N2O.C6H8O7.H2O/c1-32(2,3)27-15-16-28(35-4)26(21-27)22-33-30-25-17-19-34(20-18-25)31(30)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24;7-3(8)1-6(13,5(11)12)2-4(9)10;/h5-16,21,25,29-31,33H,17-20,22H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2/t30-,31-;;/m0../s1 |
| Inchi Key | PGVSXRHFXJOMGW-YBZGWEFGSA-N |
| Molecular Species | BASE |
| Targets | None |
| Bioactivities | None |
| Np Likeness Score | -0.01 |
| Records Key | ['MAROPITANT CITRATE'] |
| Records Name | ['MAROPITANT CITRATE'] |
| Withdrawn Flag | False |
| Orphan | 0 |
Molecular Structure
