| BioID | bio3133 |
|---|
| Name | SERLOPITANT |
|---|
| ChEMBL ID | CHEMBL447955 |
|---|
| Molecular Formula | C29H28F7NO2 |
|---|
| Molecular Weight | 555.53 |
|---|
| Molecular Weight (Monoisotopic) | 555.2008 |
|---|
| Type | Small molecule |
|---|
| Max Phase | Phase 3 |
|---|
| Target ID | Tar12 |
|---|
| Target Name | Toll-like receptor 9 (TLR9) |
|---|
| Synonyms | MK-0594|SERLOPITANT|Serlopitant|VPD-737 |
|---|
| Smiles | C[C@@H](O[C@H]1CC[C@@H]2CN(C3=CC(=O)CC3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
|---|
| Inchi | InChI=1S/C29H28F7NO2/c1-16(19-10-20(28(31,32)33)12-21(11-19)29(34,35)36)39-26-9-4-18-14-37(23-7-8-24(38)13-23)15-25(18)27(26)17-2-5-22(30)6-3-17/h2-3,5-6,10-13,16,18,25-27H,4,7-9,14-15H2,1H3/t16-,18-,25-,26+,27+/m1/s1 |
|---|
| Inchi Key | FLNYCRJBCNNHRH-OIYLJQICSA-N |
|---|
| Molecular Species | NEUTRAL |
|---|
| Targets | 14.0 |
|---|
| Bioactivities | 57.0 |
|---|
| Np Likeness Score | -0.04 |
|---|
| Records Key | ['SERLOPITANT', '17', 'SERLOPITANT', '2'] |
|---|
| Records Name | ['SERLOPITANT', '3-[(3aR,4R,5S,7aS)-5-{(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}-4-(4-fluorophenyl)octahydro-1H-isoindol-2-yl]cyclopent-2-en-1-one', 'SERLOPITANT', '3-((3aR,4R,5S,7aS)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)-1H-isoindol-2(3H,3aH,4H,5H,6H,7H,7aH)-yl)cyclopent-2-enone'] |
|---|
| Withdrawn Flag | False |
|---|
| Orphan | 0 |
|---|
