Details of the Drug

General Information of Drug (ID: DMCUE25)

Drug Name

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

Synonyms

183500-36-9; CHEMBL599601; 4-(5-HYDROXYMETHYLIMIDAZOL-1-YLMETHYL)BENZONITRILE; 1-(4-cyanobenzyl)-5-hydroxymethylimidazole; 1-(4-Cyanobenzyl)-5-hydroxymethyl-1H-imidazole; SCHEMBL3630524; CTK4D8500; DTXSID40436662; ACFSBQWDVYWNRT-UHFFFAOYSA-N; ZINC45368822; BDBM50307240; ACM183500369; KB-238618; 1-(4-Cyanobenzyl)-5-Hydroxymethyl-imidazole; 1-(4-Cyanobenzyl)-5-(hydroxymethyl)imidazole; 1-(4-cyanobenzyl)-5-(hydroxymethyl) imidazole; 1-(4-cyanobenzyl)-5-(hydroxymethyl)-imidazole; 3-(4-cyanobenzyl)-3H-imidazol-4-ylmethyl alcohol

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)

213.23

Logarithm of the Partition Coefficient (xlogp)

0.5

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C12H11N3O
IUPAC Name: 4-[[5-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile
Canonical SMILES: C1=CC(=CC=C1CN2C=NC=C2CO)C#N
InChI: InChI=1S/C12H11N3O/c13-5-10-1-3-11(4-2-10)7-15-9-14-6-12(15)8-16/h1-4,6,9,16H,7-8H2
InChIKey: ACFSBQWDVYWNRT-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10198247
CAS Number: 183500-36-9
TTD ID: D08ORG

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)

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, 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.