ezlopitant   Click here for help

GtoPdb Ligand ID: 5751

Synonyms: CJ 11974 | CJ-11974 | CJ11974
Compound class: Synthetic organic
Comment: There is some ambiguity as to the exact structure of ezlopitant in the literature and on other databases. The structure shown here is the same as the INN-assigned structure.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 24.5
Molecular weight 454.3
XLogP 6.67
No. Lipinski's rules broken 1
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Canonical SMILES COc1ccc(cc1CNC1C2CCN(C1C(c1ccccc1)c1ccccc1)CC2)C(C)C
Isomeric SMILES COc1ccc(cc1CN[C@H]1C2CCN([C@H]1C(c1ccccc1)c1ccccc1)CC2)C(C)C
InChI InChI=1S/C31H38N2O/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,22,25,29-32H,16-19,21H2,1-3H3/t30-,31-/m0/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
7898 ezlopitant
Synonyms Click here for help
CJ 11974 | CJ-11974 | CJ11974
Database Links Click here for help
Specialist databases
GPCRdb Ligand ezlopitant
Other databases
CAS Registry No. 147116-64-1 (source: SciFinder)
ChEMBL Ligand CHEMBL515966
GtoPdb PubChem SID 178102377
PubChem CID 188927
Search Google for chemical match using the InChIKey XPNMCDYOYIKVGB-CONSDPRKSA-N
Search Google for chemicals with the same backbone XPNMCDYOYIKVGB
Search PubMed clinical trials ezlopitant
Search PubMed titles ezlopitant
Search PubMed titles/abstracts ezlopitant
UniChem Compound Search for chemical match using the InChIKey XPNMCDYOYIKVGB-CONSDPRKSA-N
UniChem Connectivity Search for chemical match using the InChIKey XPNMCDYOYIKVGB-CONSDPRKSA-N
Wikipedia Ezlopitant