| BioID | bio2475 |
|---|
| Name | CASOPITANT MESYLATE |
|---|
| ChEMBL ID | CHEMBL2107320 |
|---|
| Molecular Formula | C31H39F7N4O5S |
|---|
| Molecular Weight | 712.73 |
|---|
| Molecular Weight (Monoisotopic) | 616.2648 |
|---|
| Type | Small molecule |
|---|
| Max Phase | Unknown |
|---|
| Target ID | Tar12 |
|---|
| Target Name | Toll-like receptor 9 (TLR9) |
|---|
| Synonyms | CASOPITANT MESILATE|CASOPITANT MESYLATE|GW-679769B|GW679769B |
|---|
| Smiles | CC(=O)N1CCN([C@H]2CCN(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1.CS(=O)(=O)O |
|---|
| Inchi | InChI=1S/C30H35F7N4O2.CH4O3S/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37;1-5(2,3)4/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3;1H3,(H,2,3,4)/t19-,25+,27-;/m1./s1 |
|---|
| Inchi Key | YRFKYVWDPCOSTE-REWBLLDVSA-N |
|---|
| Molecular Species | NEUTRAL |
|---|
| Targets | 4.0 |
|---|
| Bioactivities | 14.0 |
|---|
| Np Likeness Score | -0.99 |
|---|
| Records Key | ['Casopitant', 'CASOPITANT MESYLATE'] |
|---|
| Records Name | ['1-piperidinecarboxamide,4-(4-acetyl-1-piperazinyl)-N-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)-ethyl)-2-(4-fluoro-2-methylphenyl)-N-methyl-(2R,4S)mesylate', 'CASOPITANT MESYLATE'] |
|---|
| Withdrawn Flag | False |
|---|
| Orphan | 0 |
|---|
