Details of the Drug

General Information of Drug (ID: DMVS4D5)

Drug Name

1-(4-Cyanobenzyl)-5-(3-fluorophenyl)-1H-imidazole

Synonyms

CHEMBL598789; 1-(4-Cyanobenzyl)-5-(3-fluorophenyl)-1H-imidazole; SCHEMBL3828287

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)

277.29

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C17H12FN3
IUPAC Name: 4-[[5-(3-fluorophenyl)imidazol-1-yl]methyl]benzonitrile
Canonical SMILES: C1=CC(=CC(=C1)F)C2=CN=CN2CC3=CC=C(C=C3)C#N
InChI: InChI=1S/C17H12FN3/c18-16-3-1-2-15(8-16)17-10-20-12-21(17)11-14-6-4-13(9-19)5-7-14/h1-8,10,12H,11H2
InChIKey: XBUPVQPMTRYFDV-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.