Details of the Drug

General Information of Drug (ID: DMU5P8O)

Drug Name
[2-(3-Benzyl-3H-indol-1-yl)-ethyl]-dimethyl-amine
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) 279.4
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C19H23N2+
IUPAC Name
2-(3-benzyl-3H-indol-1-ium-1-yl)-N,N-dimethylethanamine
Canonical SMILES
CN(C)CC[N+]1=CC(C2=CC=CC=C21)CC3=CC=CC=C3
InChI
InChI=1S/C19H23N2/c1-20(2)12-13-21-15-17(14-16-8-4-3-5-9-16)18-10-6-7-11-19(18)21/h3-11,15,17H,12-14H2,1-2H3/q+1
InChIKey
CEOWUNUFGJBATQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44393544
TTD ID
D0KD8D

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 Possible differences in modes of agonist and antagonist binding at human 5-HT6 receptors. Bioorg Med Chem Lett. 2004 Sep 6;14(17):4569-73.