duloxetine   Click here for help

GtoPdb Ligand ID: 202

Synonyms: Cymbalta® | LY248686
Approved drug PDB Ligand
duloxetine is an approved drug (FDA & EMA (2004))
Compound class: Synthetic organic
Comment: Duloxetine is a selective serotonin and norepinephrine reuptake inhibitor (SSNRI) antidepressant.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 49.5
Molecular weight 297.12
XLogP 4.05
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CNCCC(c1cccs1)Oc1cccc2c1cccc2
Isomeric SMILES CNCC[C@@H](c1cccs1)Oc1cccc2c1cccc2
InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
InChI Key ZEUITGRIYCTCEM-KRWDZBQOSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA & EMA (2004))
IUPAC Name Click here for help
(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
International Nonproprietary Names Click here for help
INN number INN
7012 duloxetine
Synonyms Click here for help
Cymbalta® | LY248686
Database Links Click here for help
BindingDB Ligand 50136671
CAS Registry No. 116539-59-4
ChEBI CHEBI:36795
ChEMBL Ligand CHEMBL1175
DrugBank Ligand DB00476
DrugCentral Ligand 972
GtoPdb PubChem SID 135650212
PubChem CID 60835
RCSB PDB Ligand 29E
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Wikipedia Duloxetine