| BioID | bio2145 |
|---|
| Name | BEFETUPITANT |
|---|
| ChEMBL ID | CHEMBL204694 |
|---|
| Molecular Formula | C29H29F6N3O2 |
|---|
| Molecular Weight | 565.56 |
|---|
| Molecular Weight (Monoisotopic) | 565.2164 |
|---|
| Type | Small molecule |
|---|
| Max Phase | Phase 2 |
|---|
| Target ID | Tar12 |
|---|
| Target Name | Toll-like receptor 9 (TLR9) |
|---|
| Synonyms | BEFETUPITANT|RO 67-5930|RO-67-5930|RO-675930 |
|---|
| Smiles | Cc1ccccc1-c1cc(N2CCOCC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
|---|
| Inchi | InChI=1S/C29H29F6N3O2/c1-18-7-5-6-8-22(18)23-16-25(38-9-11-40-12-10-38)36-17-24(23)37(4)26(39)27(2,3)19-13-20(28(30,31)32)15-21(14-19)29(33,34)35/h5-8,13-17H,9-12H2,1-4H3 |
|---|
| Inchi Key | ZGNPLCMMVKCTHM-UHFFFAOYSA-N |
|---|
| Molecular Species | NEUTRAL |
|---|
| Targets | 2.0 |
|---|
| Bioactivities | 2.0 |
|---|
| Np Likeness Score | -1.19 |
|---|
| Records Key | ['BEFETUPITANT', '29, Befeupitant'] |
|---|
| Records Name | ['BEFETUPITANT', '2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-(6-morpholino-4-o-tolylpyridin-3-yl)propanamide'] |
|---|
| Withdrawn Flag | False |
|---|
| Orphan | 0 |
|---|
