Details of the Drug

General Information of Drug (ID: DMBRJ5S)

Drug Name
1-Benzyl-4-(2-iodo-pyrrol-1-yl)-piperidine
Synonyms
1-Benzyl-4-(2-iodo-1H-pyrrol-1-yl)piperidine; CHEMBL106635; 254115-95-2; 1-Benzyl-4-(2-iodo-pyrrol-1-yl)-piperidine; CTK7C3535; BDBM50082171; ZINC20358060; SBB054419; AKOS027449108; 4-(2-iodopyrrolyl)-1-benzylpiperidine
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) 366.24
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C16H19IN2
IUPAC Name
1-benzyl-4-(2-iodopyrrol-1-yl)piperidine
Canonical SMILES
C1CN(CCC1N2C=CC=C2I)CC3=CC=CC=C3
InChI
InChI=1S/C16H19IN2/c17-16-7-4-10-19(16)15-8-11-18(12-9-15)13-14-5-2-1-3-6-14/h1-7,10,15H,8-9,11-13H2
InChIKey
LZMIVAWAFVXKJL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
15508243
ChEBI ID
CHEMBL106635
TTD ID
D0B9DR
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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]
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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 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
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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.