quetiapine

Ligand id: 50

Name: quetiapine

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 73.6
Molecular weight 383.17
XLogP 3.86
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Approved drug? Yes (source: FDA (1997))
IUPAC Name
2-[2-(4-benzo[b][1,5]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol
International Nonproprietary Names
INN number INN
7467 quetiapine
Synonyms
Seroquel® | ZM-204636
Database Links
BindingDB Ligand 50095890
CAS Registry No. 111974-69-7
ChEBI CHEBI:8707
ChEMBL Ligand CHEMBL716
DrugBank Ligand DB01224
PubChem CID 5002
Search Google for chemical match using the InChIKey URKOMYMAXPYINW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone URKOMYMAXPYINW
Search PubMed clinical trials quetiapine
Search PubMed titles quetiapine
Search PubMed titles/abstracts quetiapine
Search UniChem for chemical match using the InChIKey URKOMYMAXPYINW-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone URKOMYMAXPYINW
Wikipedia Quetiapine
Comments
Quetiapine displays affinity for numerous receptors from the dopamine, serotonin and adrenergic families, in addition to the histamine H1 receptor. The anti-psychotic properties of the drug are believed to result from its antagonism of dopamine D2 and 5-HT2A receptors.
Marketed formulations may contain quetiapine fumarate (PubChem CID 5281025) or quetiapine hemifumarate (PubChem CID 73013330).