Details of the Drug

General Information of Drug (ID: DMU0GDY)

• Drug Name: 2-(Biphenyl-3-ylthio)-N,N-dimethylethanamine
• Synonyms: CHEMBL597981; 2-(Biphenyl-3-ylthio)-N,N-dimethylethanamine

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); 257.399
  Logarithm of the Partition Coefficient (xlogp); 4.1
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C16H19NS
  IUPAC Name: N,N-dimethyl-2-(3-phenylphenyl)sulfanylethanamine
  Canonical SMILES: CN(C)CCSC1=CC=CC(=C1)C2=CC=CC=C2
  InChI: InChI=1S/C16H19NS/c1-17(2)11-12-18-16-10-6-9-15(13-16)14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3
  InChIKey: NDJKJLMJAGRKRK-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 46233485
  TTD ID: D0MS3V

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.