Details of the Drug

General Information of Drug (ID: DM7LV5A)

Drug Name

4-[3-(4-Imidazol-1-yl-phenoxy)-propyl]-pyridine

Synonyms

CHEMBL113227; 4-[3-(4-Imidazol-1-yl-phenoxy)-propyl]-pyridine; SCHEMBL14130001; BDBM50138238

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)

279.34

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C17H17N3O
IUPAC Name: 4-[3-(4-imidazol-1-ylphenoxy)propyl]pyridine
Canonical SMILES: C1=CC(=CC=C1N2C=CN=C2)OCCCC3=CC=NC=C3
InChI: InChI=1S/C17H17N3O/c1(2-15-7-9-18-10-8-15)13-21-17-5-3-16(4-6-17)20-12-11-19-14-20/h3-12,14H,1-2,13H2
InChIKey: PFAUOLMRDJNYLJ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Albendazole monooxygenase (CYP3A4)	TTXV4FI	CP3A4_HUMAN	Inhibitor	[1]
Debrisoquine 4-hydroxylase (CYP2D6)	TTVG215	CP2D6_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
Albendazole monooxygenase (CYP3A4)	DTT	CYP3A4	1.02E-14	-3.12	-2.25

Molecular Expression Atlas (MEA)

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References

1	Imidazole derivatives as new potent and selective 20-HETE synthase inhibitors. Bioorg Med Chem Lett. 2004 Jan 19;14(2):333-6.