Details of the Drug

General Information of Drug (ID: DM17SNR)

Drug Name
3-(4-Phenyl-piperazin-1-ylmethyl)-1H-indole
Synonyms
3-[(4-phenylpiperazino)methyl]-1h-indole; CHEMBL59324; 4281-72-5; 3-[(4-phenylpiperazin-1-yl)methyl]-1H-indole; NSC33115; AC1Q1ILD; 3-(4-Phenyl-piperazin-1-ylmethyl)-1H-indole; AC1L5R6D; Oprea1_259378; CBDivE_012786; CTK4I6632; MolPort-002-141-505; NSC-33115; CCG-45935; ZINC53151307; BDBM50050464; AKOS030540271; MCULE-7772581256; KB-286915
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) 3.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C19H21N3
IUPAC Name
3-[(4-phenylpiperazin-1-yl)methyl]-1H-indole
Canonical SMILES
C1CN(CCN1CC2=CNC3=CC=CC=C32)C4=CC=CC=C4
InChI
InChI=1S/C19H21N3/c1-2-6-17(7-3-1)22-12-10-21(11-13-22)15-16-14-20-19-9-5-4-8-18(16)19/h1-9,14,20H,10-13,15H2
InChIKey
FDOZNCJWYJMHAG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
233952
CAS Number
4281-72-5
TTD ID
D03JOS

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 3-((4-(4-Chlorophenyl)piperazin-1-yl)-methyl)-1H-pyrrolo-2,3-b-pyridine: an antagonist with high affinity and selectivity for the human dopamine D4... J Med Chem. 1996 May 10;39(10):1941-2.