Details of the Drug

General Information of Drug (ID: DM8Z1QU)

Drug Name

1-(1,4-diphenylbutan-2-yl)piperazine

Synonyms

CHEMBL384687; 1-(1,4-diphenylbutan-2-yl)piperazine

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)

294.4

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C20H26N2
IUPAC Name: 1-(1,4-diphenylbutan-2-yl)piperazine
Canonical SMILES: C1CN(CCN1)C(CCC2=CC=CC=C2)CC3=CC=CC=C3
InChI: InChI=1S/C20H26N2/c1-3-7-18(8-4-1)11-12-20(22-15-13-21-14-16-22)17-19-9-5-2-6-10-19/h1-10,20-21H,11-17H2
InChIKey: OGFNNMZMCOBWPR-UHFFFAOYSA-N

Cross-matching ID

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	[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
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)

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References

1	Structure-activity relationships of N-substituted piperazine amine reuptake inhibitors. Bioorg Med Chem Lett. 2006 Aug 15;16(16):4349-53.