PD-144418   Click here for help

GtoPdb Ligand ID: 10731

Synonyms: PD144418
PDB Ligand
Compound class: Synthetic organic
Comment: PD-144418 is a σ1 receptor antagonist [1]. It is selective for σ1 binding sites over σ2 binding sites in vitro.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 29.27
Molecular weight 282.17
XLogP 3.99
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCN1CCC=C(C1)c1onc(c1)c1ccc(cc1)C
Isomeric SMILES CCCN1CCC=C(C1)c1onc(c1)c1ccc(cc1)C
InChI InChI=1S/C18H22N2O/c1-3-10-20-11-4-5-16(13-20)18-12-17(19-21-18)15-8-6-14(2)7-9-15/h5-9,12H,3-4,10-11,13H2,1-2H3
InChI Key FOQRKFCLRMMKAT-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
PD144418
Database Links Click here for help
BindingDB Ligand 50251208
ChEMBL Ligand CHEMBL4088272
GtoPdb PubChem SID 405067324
PubChem CID 9817231
RCSB PDB Ligand 61W
Search Google for chemical match using the InChIKey FOQRKFCLRMMKAT-UHFFFAOYSA-N
Search Google for chemicals with the same backbone FOQRKFCLRMMKAT
UniChem Compound Search for chemical match using the InChIKey FOQRKFCLRMMKAT-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey FOQRKFCLRMMKAT-UHFFFAOYSA-N

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Tocris
PD 144418 oxalate (links to external site)
Cat. No. 2606