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.
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2D Structure
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Physico-chemical Properties
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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
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
8701 casopitant
Synonyms Click here for help
GW679769 | Rezonic (proposed trade name) | Zunrisa (proposed trade name)
Database Links Click here for help
Specialist databases
GPCRdb Ligand casopitant
Other databases
CAS Registry No. 414910-27-3 (source: SciFinder)
ChEMBL Ligand CHEMBL1672054
DrugCentral Ligand 4401
GtoPdb PubChem SID 178102383
PubChem CID 9917021
Search Google for chemical match using the InChIKey XGGTZCKQRWXCHW-WMTVXVAQSA-N
Search Google for chemicals with the same backbone XGGTZCKQRWXCHW
Search PubMed clinical trials casopitant
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UniChem Compound Search for chemical match using the InChIKey XGGTZCKQRWXCHW-WMTVXVAQSA-N
UniChem Connectivity Search for chemical match using the InChIKey XGGTZCKQRWXCHW-WMTVXVAQSA-N
Wikipedia Casopitant