Details of the Drug

General Information of Drug (ID: DM3MEQB)

• Drug Name: (R/S)-2-((4-benzylphenoxy)methyl)piperazine
• Synonyms: CHEMBL1098820; (R/S)-2-((4-benzylphenoxy)methyl)piperazine

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 282.4
  Logarithm of the Partition Coefficient (xlogp); 2.8
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C18H22N2O
  IUPAC Name: 2-[(4-benzylphenoxy)methyl]piperazine
  Canonical SMILES: C1CNC(CN1)COC2=CC=C(C=C2)CC3=CC=CC=C3
  InChI: InChI=1S/C18H22N2O/c1-2-4-15(5-3-1)12-16-6-8-18(9-7-16)21-14-17-13-19-10-11-20-17/h1-9,17,19-20H,10-14H2
  InChIKey: NQEDMJQVVYPBBZ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 46888243
  TTD ID: D0H9NZ

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]

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

References

• [1] Discovery of novel leukotriene A4 hydrolase inhibitors based on piperidine and piperazine scaffolds. Bioorg Med Chem Lett. 2010 May 1;20(9):2851-4.