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
SMILES / InChI / InChIKey
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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
InChI Key XPNMCDYOYIKVGB-CONSDPRKSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(7S,8S)-7-[di(phenyl)methyl]-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-8-amine
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
CAS Registry No. 147116-64-1 (source: SciFinder)
ChEMBL Ligand CHEMBL515966
GtoPdb PubChem SID 178102377
PubChem CID 188927
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Wikipedia Ezlopitant