Details of the Drug

General Information of Drug (ID: DM6QZTB)

• Drug Name: 3-(2-phenyl-2-(piperazin-1-yl)ethyl)phenol
• Synonyms: CHEMBL210026; 3-(2-phenyl-2-(piperazin-1-yl)ethyl)phenol; 61311-64-6; 3-[2-Phenyl-2-(piperazin-1-yl)ethyl]phenol; SCHEMBL8531930; CTK2E2737; DTXSID30552209; VPNYIGJUQBPBMU-UHFFFAOYSA-N; BDBM50188056; Phenol, 3-[2-phenyl-2-(1-piperazinyl)ethyl]-; 1-[1-Phenyl-2-(3-hydroxyphenyl)ethyl]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); 2.7
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C18H22N2O
  IUPAC Name: 3-(2-phenyl-2-piperazin-1-ylethyl)phenol
  Canonical SMILES: C1CN(CCN1)C(CC2=CC(=CC=C2)O)C3=CC=CC=C3
  InChI: InChI=1S/C18H22N2O/c21-17-8-4-5-15(13-17)14-18(16-6-2-1-3-7-16)20-11-9-19-10-12-20/h1-8,13,18-19,21H,9-12,14H2
  InChIKey: VPNYIGJUQBPBMU-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 13904714
  CAS Number: 61311-64-6
  TTD ID: D0T8BU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine transporter (DAT)	TTVBI8W	SC6A3_HUMAN	Inhibitor	[1]
Norepinephrine transporter (NET)	TTAWNKZ	SC6A2_HUMAN	Inhibitor	[1]
Serotonin transporter (SERT)	TT3ROYC	SC6A4_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
Dopamine transporter (DAT)	DTT	SLC6A3	1.08E-03	-3.08	-1.99
Serotonin transporter (SERT)	DTT	SLC6A4	8.76E-01	7.18E-05	6.19E-04

References

• [1] N-(1,2-diphenylethyl)piperazines: a new class of dual serotonin/noradrenaline reuptake inhibitor. Bioorg Med Chem Lett. 2006 Aug 15;16(16):4345-8.