Details of the Drug

General Information of Drug (ID: DMS4JVT)

Drug Name

4-(3-Phenylethynyl-benzyl)-1H-imidazole

Synonyms

CHEMBL449840; BDBM22538; 4-Benzyl-1H-imidazole derivative, 19

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)

258.3

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C18H14N2
IUPAC Name: 5-[[3-(2-phenylethynyl)phenyl]methyl]-1H-imidazole
Canonical SMILES: C1=CC=C(C=C1)C#CC2=CC=CC(=C2)CC3=CN=CN3
InChI: InChI=1S/C18H14N2/c1-2-5-15(6-3-1)9-10-16-7-4-8-17(11-16)12-18-13-19-14-20-18/h1-8,11,13-14H,12H2,(H,19,20)
InChIKey: VIPAIZRIFZFESY-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Debrisoquine 4-hydroxylase (CYP2D6)	TTVG215	CP2D6_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	4-benzyl-1H-imidazoles with oxazoline termini as histamine H3 receptor agonists. J Med Chem. 2008 May 22;51(10):2944-53.