Details of the Drug

General Information of Drug (ID: DMDI32S)

Drug Name

4-[2-(4-Benzylphenoxy)ethyl]pyridine

Synonyms

CHEMBL578131; 4-[2-(4-Benzylphenoxy)ethyl]pyridine

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)

289.4

Logarithm of the Partition Coefficient (xlogp)

4.7

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C20H19NO
IUPAC Name: 4-[2-(4-benzylphenoxy)ethyl]pyridine
Canonical SMILES: C1=CC=C(C=C1)CC2=CC=C(C=C2)OCCC3=CC=NC=C3
InChI: InChI=1S/C20H19NO/c1-2-4-18(5-3-1)16-19-6-8-20(9-7-19)22-15-12-17-10-13-21-14-11-17/h1-11,13-14H,12,15-16H2
InChIKey: PHONRHOSBJCBIH-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Leukotriene A-4 hydrolase (LTA4H)	TTXZEAJ	LKHA4_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
Leukotriene A-4 hydrolase (LTA4H)	DTT	LTA4H	1.31E-48	-1.22	-2.21

Molecular Expression Atlas (MEA)

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References

1	Discovery of 4-[(2S)-2-{[4-(4-chlorophenoxy)phenoxy]methyl}-1-pyrrolidinyl]butanoic acid (DG-051) as a novel leukotriene A4 hydrolase inhibitor of ... J Med Chem. 2010 Jan 28;53(2):573-85.