zotepine   Click here for help

GtoPdb Ligand ID: 103

Synonyms: Zoleptil®
Approved drug PDB Ligand
zotepine is an approved drug
Compound class: Synthetic organic
Comment: Zotepine is an atypical antipsychotic drug, with antagonist activity at dopamine and serotonin receptors.
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Ligand Activity Visualisation Charts

These are box plot that provide a unique visualisation, summarising all the activity data for a ligand taken from ChEMBL and GtoPdb across multiple targets and species. Click on a plot to see the median, interquartile range, low and high data points. A value of zero indicates that no data are available. A separate chart is created for each target, and where possible the algorithm tries to merge ChEMBL and GtoPdb targets by matching them on name and UniProt accession, for each available species. However, please note that inconsistency in naming of targets may lead to data for the same target being reported across multiple charts.

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View interactive charts of activity data across species

zotepine is commercially available from our sponsors

2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the CDK toolkit. All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 37.77
Molecular weight 331.08
XLogP 5.12
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

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Canonical SMILES CN(CCOC1=Cc2ccccc2Sc2c1cc(Cl)cc2)C
Isomeric SMILES CN(CCOC1=Cc2ccccc2Sc2c1cc(Cl)cc2)C
InChI InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3
InChI Key HDOZVRUNCMBHFH-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes
IUPAC Name Click here for help
2-(8-chlorobenzo[b][1]benzothiepin-6-yl)oxy-N,N-dimethylethanamine
International Nonproprietary Names Click here for help
INN number INN
4112 zotepine
Synonyms Click here for help
Zoleptil®
Database Links Click here for help
Specialist databases
GPCRdb Ligand zotepine
Other databases
BindingDB Ligand 50095889
CAS Registry No. 26615-21-4
ChEBI CHEBI:32316
ChEMBL Ligand CHEMBL285802
DrugCentral Ligand 2875
GtoPdb PubChem SID 135651367
PubChem CID 5736
RCSB PDB Ligand ZOT
Search Google for chemical match using the InChIKey HDOZVRUNCMBHFH-UHFFFAOYSA-N
Search Google for chemicals with the same backbone HDOZVRUNCMBHFH
Search PubMed clinical trials zotepine
Search PubMed titles zotepine
Search PubMed titles/abstracts zotepine
UniChem Compound Search for chemical match using the InChIKey HDOZVRUNCMBHFH-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey HDOZVRUNCMBHFH-UHFFFAOYSA-N
Wikipedia Zotepine

Product suppliers

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Tocris
Zotepine (links to external site)
Cat. No. 3996