Details of the Drug

General Information of Drug (ID: DM0I2RH)

Drug Name

1-[4-(4-Iodophenoxy)phenyl]piperazine

Synonyms

CHEMBL567267; 1-[4-(4-Iodophenoxy)phenyl]piperazine; SCHEMBL13234979

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)

380.22

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C16H17IN2O
IUPAC Name: 1-[4-(4-iodophenoxy)phenyl]piperazine
Canonical SMILES: C1CN(CCN1)C2=CC=C(C=C2)OC3=CC=C(C=C3)I
InChI: InChI=1S/C16H17IN2O/c17-13-1-5-15(6-2-13)20-16-7-3-14(4-8-16)19-11-9-18-10-12-19/h1-8,18H,9-12H2
InChIKey: AFIBQMXKOKSOEJ-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.