Details of the Drug

General Information of Drug (ID: DM5REQ9)

Drug Name
1-phenylthio-N,N-dimethyltryptamine
Synonyms CHEMBL253397; 1-phenylthio-N,N-dimethyltryptamine
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) 296.4
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C18H20N2S
IUPAC Name
N,N-dimethyl-2-(1-phenylsulfanylindol-3-yl)ethanamine
Canonical SMILES
CN(C)CCC1=CN(C2=CC=CC=C21)SC3=CC=CC=C3
InChI
InChI=1S/C18H20N2S/c1-19(2)13-12-15-14-20(18-11-7-6-10-17(15)18)21-16-8-4-3-5-9-16/h3-11,14H,12-13H2,1-2H3
InChIKey
APYJLIWKKMRCGM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
24776941
TTD ID
D0J7EM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 6 receptor (HTR6) TTJS8PY 5HT6R_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 6 receptor (HTR6) DTT HTR6 1.23E-05 -0.12 -0.71
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Binding of serotonin and N1-benzenesulfonyltryptamine-related analogs at human 5-HT6 serotonin receptors: receptor modeling studies. J Med Chem. 2008 Feb 14;51(3):603-11.