Details of the Drug

General Information of Drug (ID: DMXAEW9)

Drug Name

4-(4-Benzyl-piperazin-1-yl)-1H-benzoimidazole

Synonyms

CHEMBL88837; 4-(4-Benzyl-piperazin-1-yl)-1H-benzoimidazole

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)

292.4

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C18H20N4
IUPAC Name: 4-(4-benzylpiperazin-1-yl)-1H-benzimidazole
Canonical SMILES: C1CN(CCN1CC2=CC=CC=C2)C3=CC=CC4=C3N=CN4
InChI: InChI=1S/C18H20N4/c1-2-5-15(6-3-1)13-21-9-11-22(12-10-21)17-8-4-7-16-18(17)20-14-19-16/h1-8,14H,9-13H2,(H,19,20)
InChIKey: ZNBOBGDGUIWKPE-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine D2 receptor (D2R)	TTEX248	DRD2_HUMAN	Inhibitor	[1]
Dopamine D3 receptor (D3R)	TT4C8EA	DRD3_HUMAN	Inhibitor	[1]
Dopamine D4 receptor (D4R)	TTE0A2F	DRD4_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 D2 receptor (D2R)	DTT	DRD2	2.50E-02	-0.08	-0.49

Molecular Expression Atlas (MEA)

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References

1	New generation dopaminergic agents. 5. Heterocyclic bioisosteres that exploit the 3-OH-N1-phenylpiperazine dopaminergic template. Bioorg Med Chem Lett. 1998 Oct 6;8(19):2675-80.