Details of the Drug

General Information of Drug (ID: DMXUNMW)

Drug Name
1-(3-(phenylthio)propyl)-4-m-tolylpiperazine
Synonyms CHEMBL239159; 1-(3-(phenylthio)propyl)-4-m-tolylpiperazine
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) 326.5
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C20H26N2S
IUPAC Name
1-(3-methylphenyl)-4-(3-phenylsulfanylpropyl)piperazine
Canonical SMILES
CC1=CC(=CC=C1)N2CCN(CC2)CCCSC3=CC=CC=C3
InChI
InChI=1S/C20H26N2S/c1-18-7-5-8-19(17-18)22-14-12-21(13-15-22)11-6-16-23-20-9-3-2-4-10-20/h2-5,7-10,17H,6,11-16H2,1H3
InChIKey
ZHUHEUSMACZXIP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10245844
TTD ID
D08CNN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 2A receptor (HTR2A) TTJQOD7 5HT2A_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
5-HT 2A receptor (HTR2A) DTT HTR2A 1.68E-01 -0.3 -0.14
5-HT 2A receptor (HTR2A) DTT HTR2A 5.59E-01 0.15 0.21
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and QSAR studies on hypotensive 1-[3-(4-substituted phenylthio) propyl]-4-(substituted phenyl) piperazines. Bioorg Med Chem Lett. 2007 Mar 15;17(6):1708-12.