Details of the Drug

General Information of Drug (ID: DMBJCGA)

Drug Name

1-(4-fluorobenzyl)-1H-imidazole

Synonyms

1-(4-fluorobenzyl)-1H-imidazole; CHEMBL377770; 56643-73-3; 1-(4-Fluorobenzyl)imidazole; SCHEMBL11082155; CTK1F4148; DTXSID90481445; ZINC5588657; BDBM50188085; AKOS003644474; 1H-Imidazole, 1-[(4-fluorophenyl)methyl]-

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)

176.19

Logarithm of the Partition Coefficient (xlogp)

1.7

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C10H9FN2
IUPAC Name: 1-[(4-fluorophenyl)methyl]imidazole
Canonical SMILES: C1=CC(=CC=C1CN2C=CN=C2)F
InChI: InChI=1S/C10H9FN2/c11-10-3-1-9(2-4-10)7-13-6-5-12-8-13/h1-6,8H,7H2
InChIKey: LOHJXVMUYVDWOW-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 12229388
CAS Number: 56643-73-3
TTD ID: D05QPR

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.