zotepine   

GtoPdb Ligand ID: 103

Synonyms: Zoleptil®
zotepine is an approved drug
Compound class: Synthetic organic
Comment: Zotepine is an atypical antipsychotic drug, with antagonist activity at dopamine and serotonin receptors.
2D Structure
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Physico-chemical Properties
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
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
Compound class Synthetic organic
Approved drug? Yes
IUPAC Name
2-(8-chlorobenzo[b][1]benzothiepin-6-yl)oxy-N,N-dimethylethanamine
International Nonproprietary Names
INN number INN
4112 zotepine
Synonyms
Zoleptil®
Database Links
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
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Zotepine
Cat. No. 3996