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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL326877
TTD ID
D05BCJ
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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]
Dopamine D4 receptor (D4R) TTE0A2F DRD4_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 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.