Details of the Drug

General Information of Drug (ID: DM2C7U0)

Drug Name

1-(4-Bromobenzyl)-1H-imidazole

Synonyms

1-(4-bromobenzyl)-1H-imidazole; 72459-46-2; 1-(4-bromobenzyl)imidazole; 1H-Imidazole, 1-[(4-bromophenyl)methyl]-; CHEMBL211207; 1-[(4-bromophenyl)methyl]imidazole; 1H-Imidazole,1-[(4-bromophenyl)methyl]-; [(4-bromophenyl)methyl]imidazole; AC1MGP7Q; SCHEMBL707075; 1-(4Bromobenzyl)-1H-imidazole; KS-00000LSK; CTK5D6137; DTXSID20388130; MZJSYLIOMLCYIS-UHFFFAOYSA-N; MolPort-000-143-261; 1-(4bromo-benzyl)-1H-imidazole; HMS1603K13; CS-D0078; ZINC4810192; STK951803; ANW-63041; CB-660; SBB098736; BDBM50188088; AKOS002272497; RP05746

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)

237.1

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C10H9BrN2
IUPAC Name: 1-[(4-bromophenyl)methyl]imidazole
Canonical SMILES: C1=CC(=CC=C1CN2C=CN=C2)Br
InChI: InChI=1S/C10H9BrN2/c11-10-3-1-9(2-4-10)7-13-6-5-12-8-13/h1-6,8H,7H2
InChIKey: MZJSYLIOMLCYIS-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2989557
CAS Number: 72459-46-2
TTD ID: D03VRC

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	[2]
Steroid 17-alpha-monooxygenase (S17AH)	TTRA5BZ	CP17A_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

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.
2	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.