Details of the Drug

General Information of Drug (ID: DMF0GXD)

Drug Name
1-Benzyl-4-(2-ethynyl-pyrrol-1-yl)-piperidine
Synonyms CHEMBL325104; 1-Benzyl-4-(2-ethynyl-pyrrol-1-yl)-piperidine; BDBM50082164
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) 264.4
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C18H20N2
IUPAC Name
1-benzyl-4-(2-ethynylpyrrol-1-yl)piperidine
Canonical SMILES
C#CC1=CC=CN1C2CCN(CC2)CC3=CC=CC=C3
InChI
InChI=1S/C18H20N2/c1-2-17-9-6-12-20(17)18-10-13-19(14-11-18)15-16-7-4-3-5-8-16/h1,3-9,12,18H,10-11,13-15H2
InChIKey
CNGQSMFIQRDDKI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
15508240
TTD ID
D07UUQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine D1 receptor (D1R) TTZFYLI DRD1_HUMAN Inhibitor [1]
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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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 D1 receptor (D1R) DTT DRD1 8.99E-01 -0.06 -0.3
Dopamine D2 receptor (D2R) DTT DRD2 2.20E-03 -0.51 -1.35
Dopamine D4 receptor (D4R) DTT DRD4 1.90E-01 0.19 0.76
Dopamine D3 receptor (D3R) DTT DRD3 2.84E-03 0.13 2
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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.