Details of the Drug

General Information of Drug (ID: DME8B15)

Drug Name

1-(4-bromophenethyl)-1H-imidazole

Synonyms

CHEMBL215320; 1-(4-bromophenethyl)-1H-imidazole; SCHEMBL6986190

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)

251.12

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C11H11BrN2
IUPAC Name: 1-[2-(4-bromophenyl)ethyl]imidazole
Canonical SMILES: C1=CC(=CC=C1CCN2C=CN=C2)Br
InChI: InChI=1S/C11H11BrN2/c12-11-3-1-10(2-4-11)5-7-14-8-6-13-9-14/h1-4,6,8-9H,5,7H2
InChIKey: PAYXPBIBNFYADE-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Steroid 17-alpha-monooxygenase (S17AH)	TTRA5BZ	CP17A_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
Steroid 17-alpha-monooxygenase (S17AH)	DTT	CYP17A1	6.87E-01	0.07	0.21

Molecular Expression Atlas (MEA)

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References

1	Synthesis, biochemical evaluation and rationalisation of the inhibitory activity of a range of 4-substituted phenyl alkyl imidazole-based inhibitor... Bioorg Med Chem Lett. 2006 Sep 15;16(18):4752-6.