Details of the Drug

General Information of Drug (ID: DMWR0AS)

Drug Name
4-(4-Benzyl-piperazin-1-yl)-1H-indole
Synonyms 4-(4-Benzyl-piperazin-1-yl)-1H-indole; CHEMBL328051; Maybridge2_000682; AC1MBNW0; Oprea1_014756; SCHEMBL2161609; JLZIBIQTDGMAFZ-UHFFFAOYSA-N; BDBM50071857; ZINC53006914
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) 291.4
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C19H21N3
IUPAC Name
4-(4-benzylpiperazin-1-yl)-1H-indole
Canonical SMILES
C1CN(CCN1CC2=CC=CC=C2)C3=CC=CC4=C3C=CN4
InChI
InChI=1S/C19H21N3/c1-2-5-16(6-3-1)15-21-11-13-22(14-12-21)19-8-4-7-18-17(19)9-10-20-18/h1-10,20H,11-15H2
InChIKey
JLZIBIQTDGMAFZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2728532
TTD ID
D0O9BZ

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 New generation dopaminergic agents. 5. Heterocyclic bioisosteres that exploit the 3-OH-N1-phenylpiperazine dopaminergic template. Bioorg Med Chem Lett. 1998 Oct 6;8(19):2675-80.