| BioID | bio3066 |
|---|
| Name | ORVEPITANT |
|---|
| ChEMBL ID | CHEMBL2105667 |
|---|
| Molecular Formula | C31H35F7N4O2 |
|---|
| Molecular Weight | 628.63 |
|---|
| Molecular Weight (Monoisotopic) | 628.2648 |
|---|
| Type | Small molecule |
|---|
| Max Phase | Phase 2 |
|---|
| Target ID | Tar12 |
|---|
| Target Name | Toll-like receptor 9 (TLR9) |
|---|
| Synonyms | GW-823296|GW-823296X|GW823296|GW823296X|ORVEPITANT|orvepitant |
|---|
| Smiles | Cc1cc(F)ccc1[C@H]1C[C@@H](N2CCN3C(=O)CC[C@H]3C2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
|---|
| Inchi | InChI=1S/C31H35F7N4O2/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3/t19-,24+,25+,27-/m1/s1 |
|---|
| Inchi Key | XWNBGDJPEXZSQM-VZOBGQTKSA-N |
|---|
| Molecular Species | NEUTRAL |
|---|
| Targets | 11.0 |
|---|
| Bioactivities | 42.0 |
|---|
| Np Likeness Score | -0.83 |
|---|
| Records Key | ['ORVEPITANT', 'ORVEPITANT', '3a, Orvepitant'] |
|---|
| Records Name | ['ORVEPITANT', 'ORVEPITANT', '(2R,4S)-4-[(8aS)-6-Oxo-octahydropyrrolo[1,2-a]piperazin-2-yl]-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide'] |
|---|
| Withdrawn Flag | False |
|---|
| Orphan | 0 |
|---|
