Details of the Drug

General Information of Drug (ID: DMDFU6S)

Drug Name

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

Synonyms

CHEMBL1171823; 1,6-bis(4-(3-chlorophenyl)piperazin-1-yl)hexane; SCHEMBL4525555

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)

475.5

Logarithm of the Partition Coefficient (xlogp)

6.2

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C26H36Cl2N4
IUPAC Name: 1-(3-chlorophenyl)-4-[6-[4-(3-chlorophenyl)piperazin-1-yl]hexyl]piperazine
Canonical SMILES: C1CN(CCN1CCCCCCN2CCN(CC2)C3=CC(=CC=C3)Cl)C4=CC(=CC=C4)Cl
InChI: InChI=1S/C26H36Cl2N4/c27-23-7-5-9-25(21-23)31-17-13-29(14-18-31)11-3-1-2-4-12-30-15-19-32(20-16-30)26-10-6-8-24(28)22-26/h5-10,21-22H,1-4,11-20H2
InChIKey: YWGRWBCJUGEEBA-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.