doxepin

Ligand id: 1225

Name: doxepin

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 12.47
Molecular weight 279.16
XLogP 5.11
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (1969))
IUPAC Name
(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
International Nonproprietary Names
INN number INN
1855 doxepin
Synonyms
Deptran® | P-3693A | Sinequan®
Database Links
BindingDB Ligand 50240484
CAS Registry No. 1668-19-5 (source: Scifinder)
ChEBI CHEBI:4710
ChEMBL Ligand CHEMBL860
DrugBank Ligand DB01142
GtoPdb PubChem SID 135650208
PubChem CID 667477
RCSB PDB Ligand 5EH
Search Google for chemical match using the InChIKey ODQWQRRAPPTVAG-GZTJUZNOSA-N
Search Google for chemicals with the same backbone ODQWQRRAPPTVAG
Search PubMed clinical trials doxepin
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Search UniChem for chemical match using the InChIKey ODQWQRRAPPTVAG-GZTJUZNOSA-N
Search UniChem for chemicals with the same backbone ODQWQRRAPPTVAG
SynPHARM 2980 (in complex with H1 receptor)
Wikipedia Doxepin
Comments
Doxepin inhibits the sodium-dependent noradrenaline transporter SLC6A2.