casopitant   Click here for help

GtoPdb Ligand ID: 5758

Synonyms: GW679769 | Rezonic (proposed trade name) | Zunrisa (proposed trade name)
Compound class: Synthetic organic
Comment: Casopitant is an investigational NK1 receptor antagonist.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 9
Topological polar surface area 47.1
Molecular weight 616.26
XLogP 5.96
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Fc1ccc(c(c1)C)C1CC(CCN1C(=O)N(C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)C)N1CCN(CC1)C(=O)C
Isomeric SMILES Fc1ccc(c(c1)C)[C@H]1C[C@H](CCN1C(=O)N([C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)C)N1CCN(CC1)C(=O)C
InChI InChI=1S/C30H35F7N4O2/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/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3/t19-,25+,27-/m1/s1
InChI Key XGGTZCKQRWXCHW-WMTVXVAQSA-N
References
1. Huang SC, Korlipara VL. (2010)
Neurokinin-1 receptor antagonists: a comprehensive patent survey.
Expert Opin Ther Pat, 20 (8): 1019-45. [PMID:20533894]
2. Trist DG, Ratti E, Bye A. (2013)
Why receptor reserve matters for neurokinin1 (NK1) receptor antagonists.
J Recept Signal Transduct Res, 33 (6): 333-7. [PMID:24106886]