Details of the Drug

General Information of Drug (ID: DMNWEC9)

• Drug Name: 1-Benzyl-4-pyrrol-1-yl-piperidine
• Synonyms: 1-benzyl-4-(1H-pyrrol-1-yl)piperidine; 254115-91-8; CHEMBL326877; 1-(phenylmethyl)-4-pyrrol-1-yl-piperidine; 1-benzyl-4-pyrrolylpiperidine; 1-benzyl-4-pyrrol-1-yl-piperidine; AC1MCV5B; AC1Q28X7; CTK5J6306; KS-00003TOT; MolPort-001-764-445; ZINC161500; 1-benzyl-4-pyrrol-1-ylpiperidine; BDBM50082169; SBB056067; 1-benzyl-4-(pyrrol-1-yl)piperidine; AKOS008965823; NE54439; MCULE-3402690429; TS-03355; 1-Benzyl-4-(1H-pyrrole-1-yl)piperidine; KB-152224; ST50950067; EN300-52430; Z56618096

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); 240.34
  Logarithm of the Partition Coefficient (xlogp); 2.7
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C16H20N2
  IUPAC Name: 1-benzyl-4-pyrrol-1-ylpiperidine
  Canonical SMILES: C1CN(CCC1N2C=CC=C2)CC3=CC=CC=C3
  InChI: InChI=1S/C16H20N2/c1-2-6-15(7-3-1)14-17-12-8-16(9-13-17)18-10-4-5-11-18/h1-7,10-11,16H,8-9,12-14H2
  InChIKey: UPRFZLANTXURKF-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 2779264
  TTD ID: D05BCJ

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]
Dopamine D4 receptor (D4R)	TTE0A2F	DRD4_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] Piperidinylpyrroles: design, synthesis and binding properties of novel and selective dopamine D4 receptor ligands. Bioorg Med Chem Lett. 1999 Nov 1;9(21):3143-6.