Details of the Drug

General Information of Drug (ID: DMULFYA)

Drug Name

(S)-NORDULOXETINE

Synonyms

CHEMBL595063; (S)-NORDULOXETINE; SCHEMBL4573573; ZINC34220632; BDBM50304388; (S)-gamma-(1-Naphthyloxy)-2-thiophenepropan-1-amine

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)

283.4

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C17H17NOS
IUPAC Name: (3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
Canonical SMILES: C1=CC=C2C(=C1)C=CC=C2O[C@@H](CCN)C3=CC=CS3
InChI: InChI=1S/C17H17NOS/c18-11-10-16(17-9-4-12-20-17)19-15-8-3-6-13-5-1-2-7-14(13)15/h1-9,12,16H,10-11,18H2/t16-/m0/s1
InChIKey: ZMXLKLOJDLMZFC-INIZCTEOSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Norepinephrine transporter (NET)	TTAWNKZ	SC6A2_HUMAN	Inhibitor	[1]
Serotonin transporter (SERT)	TT3ROYC	SC6A4_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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
Serotonin transporter (SERT)	DTT	SLC6A4	8.76E-01	7.18E-05	6.19E-04

Molecular Expression Atlas (MEA)

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References

1	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.