Details of the Drug

General Information of Drug (ID: DMNLUKS)

Drug Name

1,6-bis(4-(3-methoxyphenyl)piperazin-1-yl)hexane

Synonyms

CHEMBL1172206; 1,6-bis(4-(3-methoxyphenyl)piperazin-1-yl)hexane; SCHEMBL4525293

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): 1

Molecular Weight (mw)

466.7

Logarithm of the Partition Coefficient (xlogp)

4.9

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C28H42N4O2
IUPAC Name: 1-(3-methoxyphenyl)-4-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]piperazine
Canonical SMILES: COC1=CC=CC(=C1)N2CCN(CC2)CCCCCCN3CCN(CC3)C4=CC(=CC=C4)OC
InChI: InChI=1S/C28H42N4O2/c1-33-27-11-7-9-25(23-27)31-19-15-29(16-20-31)13-5-3-4-6-14-30-17-21-32(22-18-30)26-10-8-12-28(24-26)34-2/h7-12,23-24H,3-6,13-22H2,1-2H3
InChIKey: IMWNCWRNMUKPGO-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 1A receptor (HTR1A)	TTSQIFT	5HT1A_HUMAN	Inhibitor	[1]
5-HT 2A receptor (HTR2A)	TTJQOD7	5HT2A_HUMAN	Inhibitor	[1]
Dopamine D2 receptor (D2R)	TTEX248	DRD2_HUMAN	Inhibitor	[1]
Voltage-gated potassium channel Kv11.1 (KCNH2)	TTQ6VDM	KCNH2_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
5-HT 1A receptor (HTR1A)	DTT	HTR1A	1.49E-05	-0.22	-0.58
Dopamine D2 receptor (D2R)	DTT	DRD2	2.50E-02	-0.08	-0.49

Molecular Expression Atlas (MEA)

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References

1	Discovery of bishomo(hetero)arylpiperazines as novel multifunctional ligands targeting dopamine D(3) and serotonin 5-HT(1A) and 5-HT(2A) receptors. J Med Chem. 2010 Jun 24;53(12):4803-7.