Details of the Drug

General Information of Drug (ID: DM9XZSC)

• Drug Name: 2-(Biphenyl-2-ylthio)-N,N-dimethylethanamine
• Synonyms: CHEMBL607584; 2-(Biphenyl-2-ylthio)-N,N-dimethylethanamine; ZINC45387798

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-(2-phenylphenyl)sulfanylethanamine
  Canonical SMILES: CN(C)CCSC1=CC=CC=C1C2=CC=CC=C2
  InChI: InChI=1S/C16H19NS/c1-17(2)12-13-18-16-11-7-6-10-15(16)14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3
  InChIKey: CIOXNSHCQPHJOE-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 46233381
  TTD ID: D07JRV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 7 receptor (HTR7)	TTO9X1H	5HT7R_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 7 receptor (HTR7)	DTT	HTR7	9.79E-01	-0.08	-0.32

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.