N-desalkylquetiapine   Click here for help

GtoPdb Ligand ID: 7545

Synonyms: norquetiapine
Compound class: Synthetic organic
Comment: N-desalkylquetiapine is an active metabolite of the antidepressant quetiapine. N-desalkylquetiapine is approximately 100-fold more potent than quetiapine in inhibition of the norepinephrine reuptake transporter (NET) [1-2]. This acts to increase dopamine levels in the frontal cortex and adds to the compound's antidepressant effect [1,3].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 52.93
Molecular weight 295.11
XLogP 3.61
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES N1CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2
Isomeric SMILES N1CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2
InChI InChI=1S/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2
InChI Key JLOAJISUHPIQOX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
6-piperazin-1-ylbenzo[b][1,5]benzothiazepine
Synonyms Click here for help
norquetiapine
Database Links Click here for help
GtoPdb PubChem SID 187051846
PubChem CID 11369918
Search Google for chemical match using the InChIKey JLOAJISUHPIQOX-UHFFFAOYSA-N
Search Google for chemicals with the same backbone JLOAJISUHPIQOX
Search UniChem for chemical match using the InChIKey JLOAJISUHPIQOX-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone JLOAJISUHPIQOX