Details of the Drug

General Information of Drug (ID: DM3D8WI)

Drug Name
2-(1-(phenylsulfonyl)-1H-indol-3-yl)ethanamine
Synonyms CHEMBL363275; SCHEMBL1357126; BDBM21341; N1-Phenylsulfonyltryptamine, 11a
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) 300.4
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H16N2O2S
IUPAC Name
2-[1-(benzenesulfonyl)indol-3-yl]ethanamine
Canonical SMILES
C1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=CC=CC=C32)CCN
InChI
InChI=1S/C16H16N2O2S/c17-11-10-13-12-18(16-9-5-4-8-15(13)16)21(19,20)14-6-2-1-3-7-14/h1-9,12H,10-11,17H2
InChIKey
GSOZASAZEKGFMK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
21071574
TTD ID
D02VHJ

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 Discovery of N1-(6-chloroimidazo[2,1-b][1,3]thiazole-5-sulfonyl)tryptamine as a potent, selective, and orally active 5-HT(6) receptor agonist. J Med Chem. 2007 Nov 15;50(23):5535-8.