Details of the Drug

General Information of Drug (ID: DMGYDEK)

Drug Name

3-(1-Benzyl-1H-imidazol-5-yl)-1-propanol

Synonyms

CHEMBL610794; 3-(1-Benzyl-1H-imidazol-5-yl)-1-propanol

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)

216.28

Logarithm of the Partition Coefficient (xlogp)

1.6

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C13H16N2O
IUPAC Name: 3-(3-benzylimidazol-4-yl)propan-1-ol
Canonical SMILES: C1=CC=C(C=C1)CN2C=NC=C2CCCO
InChI: InChI=1S/C13H16N2O/c16-8-4-7-13-9-14-11-15(13)10-12-5-2-1-3-6-12/h1-3,5-6,9,11,16H,4,7-8,10H2
InChIKey: TZVJUMCHCPZGTM-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.