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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL107492
CAS Number
150336-90-6
TTD ID
D0S7WZ
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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]
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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
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References

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