Details of the Drug

General Information of Drug (ID: DMEYV1B)

Drug Name

4-(3-Pent-1-ynyl-benzyl)-1H-imidazole

Synonyms

CHEMBL451399; BDBM22540; 4-Benzyl-1H-imidazole derivative, 21

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)

224.3

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C15H16N2
IUPAC Name: 5-[(3-pent-1-ynylphenyl)methyl]-1H-imidazole
Canonical SMILES: CCCC#CC1=CC=CC(=C1)CC2=CN=CN2
InChI: InChI=1S/C15H16N2/c1-2-3-4-6-13-7-5-8-14(9-13)10-15-11-16-12-17-15/h5,7-9,11-12H,2-3,10H2,1H3,(H,16,17)
InChIKey: JAPGJDHRYBFKBD-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.