Details of the Drug

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]
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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.