General Information of Drug (ID: DMCJZVA)

Drug Name
1-Benzyl-4-(3-oxazol-5-yl-pyrrol-1-yl)-piperidine
Synonyms CHEMBL107529; 1-Benzyl-4-(3-oxazol-5-yl-pyrrol-1-yl)-piperidine; BDBM50082170
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) 307.4
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C19H21N3O
IUPAC Name
5-[1-(1-benzylpiperidin-4-yl)pyrrol-3-yl]-1,3-oxazole
Canonical SMILES
C1CN(CCC1N2C=CC(=C2)C3=CN=CO3)CC4=CC=CC=C4
InChI
InChI=1S/C19H21N3O/c1-2-4-16(5-3-1)13-21-9-7-18(8-10-21)22-11-6-17(14-22)19-12-20-15-23-19/h1-6,11-12,14-15,18H,7-10,13H2
InChIKey
ASGPPKHUWWRTLM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9995378
TTD ID
D03GES

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 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 D2 receptor (D2R) DTT DRD2 2.50E-02 -0.08 -0.49
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.