Details of the Drug

General Information of Drug (ID: DMI4TVB)

Drug Name

A-381393

Synonyms

CHEMBL127257; A-381393; GTPL8441; BDBM50150141; A 381393; A-381,393; 2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1H-benzimidazole; 2-[4-(3,4-dimethylphenyl)piperazin-1-ylmethyl]-1h-benzimidazole

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)

320.4

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C20H24N4
IUPAC Name: 2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1H-benzimidazole
Canonical SMILES: CC1=C(C=C(C=C1)N2CCN(CC2)CC3=NC4=CC=CC=C4N3)C
InChI: InChI=1S/C20H24N4/c1-15-7-8-17(13-16(15)2)24-11-9-23(10-12-24)14-20-21-18-5-3-4-6-19(18)22-20/h3-8,13H,9-12,14H2,1-2H3,(H,21,22)
InChIKey: SAQMCVDGOIRQTC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11301655
TTD ID: D0F0IA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine D4 receptor (D4R)	TTE0A2F	DRD4_HUMAN	Antagonist	[2]

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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 D4 receptor (D4R)	DTT	DRD4	1.90E-01	0.19	0.76

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: 8441).
2	Dopamine D4 receptor involvement in the discriminative stimulus effects in rats of LSD, but not the phenethylamine hallucinogen DOI. Psychopharmacology (Berl). 2009 Apr;203(2):265-77.