quetiapine   Click here for help

GtoPdb Ligand ID: 50

Synonyms: Seroquel® | ZM-204636
Approved drug
quetiapine is an approved drug (FDA (1997))
Compound class: Synthetic organic
Comment: 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).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 73.6
Molecular weight 383.17
XLogP 2.95
No. Lipinski's rules broken 0
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Canonical SMILES OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2
Isomeric SMILES OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2
InChI InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (1997))
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
7467 quetiapine
Synonyms Click here for help
Seroquel® | ZM-204636
Database Links Click here for help
Specialist databases
GPCRdb Ligand quetiapine
Other databases
BindingDB Ligand 50095890
CAS Registry No. 111974-69-7
DrugBank Ligand DB01224
DrugCentral Ligand 2337
GtoPdb PubChem SID 135650869
PubChem CID 5002
Search Google for chemical match using the InChIKey URKOMYMAXPYINW-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey URKOMYMAXPYINW-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey URKOMYMAXPYINW-UHFFFAOYSA-N
Wikipedia Quetiapine