General Information of Drug (ID: DMECK7H)

Drug Name
(R)-DULOXETINE
Synonyms
(R)-duloxetine; Duloxetine, (R)-; 116539-60-7; UNII-TK9VOT90JQ; R-Duloxetine HCl; TK9VOT90JQ; CHEMBL336920; CHEBI:36797; (3R)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine; (3R)-N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine; Duloxetine impurity A; Ariclaim; Duloxetine hydrochloride impurity A [EP]; Duloxetine hydrochloride specified impurity A [EP]; SCHEMBL1200511; (r)-n-methyl-3-(1-naphthoxy)-3-(2-thienyl)propylamine; DTXSID40151424; ZINC1536780; PDSP1_000970
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 297.4
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C18H19NOS
IUPAC Name
(3R)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
Canonical SMILES
CNCC[C@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32
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-/m1/s1
InChIKey
ZEUITGRIYCTCEM-QGZVFWFLSA-N
Cross-matching ID
PubChem CID
10334821
ChEBI ID
CHEBI:36797
CAS Number
116539-60-7
TTD ID
D05UMA
VARIDT ID
DR00928

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine transporter (DAT) TTVBI8W SC6A3_HUMAN Inhibitor [1]
Norepinephrine transporter (NET) TTAWNKZ SC6A2_HUMAN Inhibitor [2]
Serotonin transporter (SERT) TT3ROYC SC6A4_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Dopamine transporter (DAT) DTT SLC6A3 1.08E-03 -3.08 -1.99
Serotonin transporter (SERT) DTT SLC6A4 8.76E-01 7.18E-05 6.19E-04
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 1-Naphthyl and 4-indolyl arylalkylamines as selective monoamine reuptake inhibitors. Bioorg Med Chem Lett. 2009 Jan 1;19(1):58-61.
2 Inhibition of serotonin and norepinephrine reuptake and inhibition of phosphodiesterase by multi-target inhibitors as potential agents for depression. Bioorg Med Chem. 2009 Oct 1;17(19):6890-7.