Details of the Drug

General Information of Drug (ID: DMGHWJ5)

• Drug Name: (RS/SR)-2-[1-(4-chlorophenyl)butyl]piperidine
• Synonyms: CHEMBL218847; (RS/SR)-2-[1-(4-chlorophenyl)butyl]piperidine

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); 251.79
  Logarithm of the Partition Coefficient (xlogp); 4.5
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C15H22ClN
  IUPAC Name: 2-[1-(4-chlorophenyl)butyl]piperidine
  Canonical SMILES: CCCC(C1CCCCN1)C2=CC=C(C=C2)Cl
  InChI: InChI=1S/C15H22ClN/c1-2-5-14(15-6-3-4-11-17-15)12-7-9-13(16)10-8-12/h7-10,14-15,17H,2-6,11H2,1H3
  InChIKey: OICPVJMMZDEJMO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 16102751
  TTD ID: D0IR0R

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]

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

References

• [1] Slow-onset, long-duration, alkyl analogues of methylphenidate with enhanced selectivity for the dopamine transporter. J Med Chem. 2007 Jan 25;50(2):219-32.