Details of the Drug

General Information of Drug (ID: DMTLJMF)

Drug Name

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

Synonyms

CHEMBL262968; 3-[3-(4-Imidazol-1-yl-phenoxy)-propyl]-pyridine; SCHEMBL14130000; BDBM50138237

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

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: 3-[3-(4-imidazol-1-ylphenoxy)propyl]pyridine
Canonical SMILES: C1=CC(=CN=C1)CCCOC2=CC=C(C=C2)N3C=CN=C3
InChI: InChI=1S/C17H17N3O/c1-3-15(13-18-9-1)4-2-12-21-17-7-5-16(6-8-17)20-11-10-19-14-20/h1,3,5-11,13-14H,2,4,12H2
InChIKey: GCRYIIOKZWQWIH-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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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)

Jump to Detail Molecular Expression Atlas of This Drug

References

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