Details of the Drug

General Information of Drug (ID: DME5TIR)

• Drug Name: (-)-3-(1-Propyl-piperidin-3-yl)-benzonitrile
• Synonyms: 3-(1-Propyl-3-piperidinyl)benzonitrile; 150336-90-6; 3-(1-propylpiperidin-3-yl)benzonitrile; CHEMBL107492; Benzonitrile,3-(1-propyl-3-piperidinyl)-; DS121 Cpd; 3-(3-Cyanophenyl)-N-n-propylpiperidine; AC1L1JNG; AC1Q4RGX; ACMC-1C3WE; SCHEMBL872942; CTK4C6605; BDBM50041960; 3-(1-Propylpiperidine-3-yl)benzonitrile; 3-(1-Propyl-piperidin-3-yl)-benzonitrile; (+)-3-(1-Propyl-piperidin-3-yl)-benzonitrile; L007862; Benzonitrile, 3-(1-propyl-3-piperidinyl)-, (+-)-

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); 228.33
  Logarithm of the Partition Coefficient (xlogp); 3.1
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C15H20N2
  IUPAC Name: 3-(1-propylpiperidin-3-yl)benzonitrile
  Canonical SMILES: CCCN1CCCC(C1)C2=CC=CC(=C2)C#N
  InChI: InChI=1S/C15H20N2/c1-2-8-17-9-4-7-15(12-17)14-6-3-5-13(10-14)11-16/h3,5-6,10,15H,2,4,7-9,12H2,1H3
  InChIKey: GQRIAOUUYRIMLH-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 5119
  CAS Number: 150336-90-6
  TTD ID: D0S7WZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine D2 receptor (D2R)	TTEX248	DRD2_HUMAN	Inhibitor	[1]
Dopamine D3 receptor (D3R)	TT4C8EA	DRD3_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 D2 receptor (D2R)	DTT	DRD2	2.50E-02	-0.08	-0.49

References

• [1] Substituted 3-phenylpiperidines: new centrally acting dopamine autoreceptor antagonists. J Med Chem. 1993 Oct 15;36(21):3188-96.