Details of the Drug

General Information of Drug (ID: DMZBNH0)

Drug Name

NISOXETINE

Synonyms

Nisoxetine; 3-(2-Methoxyphenoxy)-N-methyl-3-phenylpropylamine; Compound 89218; 3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine; Nisoxetine [USAN:INN]; 3-(o-Methoxyphenoxy)-N-methyl-3-phenylpropylamine; N-Methyl-gamma-(2-methylphenoxy)phenylpropanolamine; Lilly 94939; 57226-61-6; DL-N-Methyl-3-(o-methoxyphenoxy)-N-methyl-3-phenylpropylamine; CHEMBL295467; 53179-07-0; CHEBI:73410; ITJNARMNRKSWTA-UHFFFAOYSA-N; 57754-86-6; NCGC00015715-04; Nisoxetine Inhibitor; DSSTox_RID_80724; DSSTox_CID_25175; DSSTox_GSID_45175

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)

271.35

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C17H21NO2
IUPAC Name: 3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine
Canonical SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=CC=C2OC
InChI: InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3
InChIKey: ITJNARMNRKSWTA-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 4500
ChEBI ID: CHEBI:73410
CAS Number: 53179-07-0
UNII: 17NV064B2D
DrugBank ID: DB09186
TTD ID: D02YOO
VARIDT ID: DR00935

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	[2]
Norepinephrine transporter (NET)	TTAWNKZ	SC6A2_HUMAN	Inhibitor	[3]
Serotonin transporter (SERT)	TT3ROYC	SC6A4_HUMAN	Inhibitor	[4]

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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	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4637).
2	Discovery of a potent, selective, and less flexible selective norepinephrine reuptake inhibitor (sNRI). Bioorg Med Chem Lett. 2008 Jul 15;18(14):4224-7.
3	Synthesis and activity of 1-(3-amino-1-phenylpropyl)indolin-2-ones: a new class of selective norepinephrine reuptake inhibitors. Bioorg Med Chem Lett. 2008 Sep 15;18(18):4929-31.
4	1-Naphthyl and 4-indolyl arylalkylamines as selective monoamine reuptake inhibitors. Bioorg Med Chem Lett. 2009 Jan 1;19(1):58-61.