Details of the Drug

General Information of Drug (ID: DMFETRH)

• Drug Name: 2-(3-Bromophenylthio)-N,N-dimethylethanamine
• Synonyms: 2-(3-Bromophenylthio)-N,N-dimethylethanamine; CHEMBL609323; 144085-61-0; BDBM50307505

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 260.2
  Logarithm of the Partition Coefficient (xlogp); 3.2
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C10H14BrNS
  IUPAC Name: 2-(3-bromophenyl)sulfanyl-N,N-dimethylethanamine
  Canonical SMILES: CN(C)CCSC1=CC(=CC=C1)Br
  InChI: InChI=1S/C10H14BrNS/c1-12(2)6-7-13-10-5-3-4-9(11)8-10/h3-5,8H,6-7H2,1-2H3
  InChIKey: LIEFSMJAVJRLBQ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 46233484
  TTD ID: D0B5ST

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 1A receptor (HTR1A)	TTSQIFT	5HT1A_HUMAN	Inhibitor	[1]

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 1A receptor (HTR1A)	DTT	HTR1A	2.18E-01	-0.11	-0.51

References

• [1] SAR studies on new bis-aryls 5-HT7 ligands: Synthesis and molecular modeling. Bioorg Med Chem. 2010 Mar 1;18(5):1958-67.