Details of the Drug

General Information of Drug (ID: DMBUMDG)

Drug Name

1-(4-Cyanobenzyl)-5-bromo-1H-imidazole

Synonyms

1-(4-Cyanobenzyl)-5-bromo-1H-imidazole; CHEMBL599223; SCHEMBL3829392; BDBM50307238

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)

262.1

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C11H8BrN3
IUPAC Name: 4-[(5-bromoimidazol-1-yl)methyl]benzonitrile
Canonical SMILES: C1=CC(=CC=C1CN2C=NC=C2Br)C#N
InChI: InChI=1S/C11H8BrN3/c12-11-6-14-8-15(11)7-10-3-1-9(5-13)2-4-10/h1-4,6,8H,7H2
InChIKey: MHDGKGCOBILXLM-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Steroid 11-beta-hydroxylase (CYP11B1)	TTIQUX7	C11B1_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 11-beta-hydroxylase (CYP11B1)	DTT	CYP11B1	4.31E-04	-0.03	-0.13

Molecular Expression Atlas (MEA)

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References

1	Synthesis, biological evaluation, and molecular modeling of 1-benzyl-1H-imidazoles as selective inhibitors of aldosterone synthase (CYP11B2). J Med Chem. 2010 Feb 25;53(4):1712-25.