| BioID | bio3197 |
|---|
| Name | VESTIPITANT |
|---|
| ChEMBL ID | CHEMBL522987 |
|---|
| Molecular Formula | C23H24F7N3O |
|---|
| Molecular Weight | 491.45 |
|---|
| Molecular Weight (Monoisotopic) | 491.1808 |
|---|
| Type | Small molecule |
|---|
| Max Phase | Phase 2 |
|---|
| Target ID | Tar12 |
|---|
| Target Name | Toll-like receptor 9 (TLR9) |
|---|
| Synonyms | GW-597599|GW597599|VESTIPITANT |
|---|
| Smiles | Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
|---|
| Inchi | InChI=1S/C23H24F7N3O/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3/t14-,20-/m1/s1 |
|---|
| Inchi Key | SBBYBXSFWOLDDG-JLTOFOAXSA-N |
|---|
| Molecular Species | NEUTRAL |
|---|
| Targets | 7.0 |
|---|
| Bioactivities | 26.0 |
|---|
| Np Likeness Score | -1.01 |
|---|
| Records Key | ['13', '14aa', '1', 'Vestipitant', 'VESTIPITANT'] |
|---|
| Records Name | ['Vestipitant', '2-(S)-(4-Fluoro-2-methylphenyl)piperazine-1-carboxylic Acid[1-(R)-(3,5-Bis-trifluoromethylphenyl)ethyl]methylamide', 'vestipitant', 'Vestipitant', 'VESTIPITANT'] |
|---|
| Withdrawn Flag | False |
|---|
| Orphan | 0 |
|---|
