Details of the Drug

General Information of Drug (ID: DM7U02R)

• Drug Name: (3-Chloro-phenyl)-piperazin-1-yl-methanone
• Synonyms: 100939-90-0; 1-(3-chlorobenzoyl)piperazine; (3-chlorophenyl)(piperazin-1-yl)methanone; (3-Chloro-phenyl)-piperazin-1-yl-methanone; BAS 04443403; (3-Chlorophenyl)(1-piperazinyl)methanone; CHEMBL160911; Methanone, (3-chlorophenyl)-1-piperazinyl-; 1-[(3-chlorophenyl)carbonyl]piperazine; 3-chlorophenyl piperazinyl ketone; AC1LLWSU; AC1Q3I0G; TimTec1_008470; 4-(3-chlorobenzoyl)piperazine; SCHEMBL2733887; 1-(3-Chlorobenzoyl)-piperazine; CTK6H2326; DTXSID70360082; MolPort-000-163-293; FBTDRVSCKFZIQH-UHFFFAOYSA-N; ZINC782987

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); 224.68
  Logarithm of the Partition Coefficient (xlogp); 1.4
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C11H13ClN2O
  IUPAC Name: (3-chlorophenyl)-piperazin-1-ylmethanone
  Canonical SMILES: C1CN(CCN1)C(=O)C2=CC(=CC=C2)Cl
  InChI: InChI=1S/C11H13ClN2O/c12-10-3-1-2-9(8-10)11(15)14-6-4-13-5-7-14/h1-3,8,13H,4-7H2
  InChIKey: FBTDRVSCKFZIQH-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 1074765
  CAS Number: 100939-90-0
  TTD ID: D02AVN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 1A receptor (HTR1A)	TTSQIFT	5HT1A_HUMAN	Inhibitor	[1]
5-HT 1D receptor (HTR1D)	TT6MSOK	5HT1D_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
5-HT 1A receptor (HTR1A)	DTT	HTR1A	2.18E-01	-0.11	-0.51

References

• [1] Synthesis and evaluation of phenyl- and benzoylpiperazines as potential serotonergic agents. J Med Chem. 1986 May;29(5):630-4.