casopitant

Ligand id: 5758

Name: casopitant

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 9
Topological polar surface area 47.1
Molecular weight 616.26
XLogP 7.02
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(2R,4S)-4-(4-acetylpiperazin-1-yl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
International Nonproprietary Names
INN number INN
8701 casopitant
Synonyms
GW679769 | Rezonic (proposed trade name) | Zunrisa (proposed trade name)
Database Links
CAS Registry No. 414910-27-3 (source: SciFinder)
ChEMBL Ligand CHEMBL1672054
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
Search PubMed titles casopitant
Search PubMed titles/abstracts casopitant
Search UniChem for chemical match using the InChIKey XGGTZCKQRWXCHW-WMTVXVAQSA-N
Search UniChem for chemicals with the same backbone XGGTZCKQRWXCHW
Wikipedia Casopitant
Comments
Casopitant is an investigational NK1 receptor antagonist.