Details of the Drug

General Information of Drug (ID: DMBJH8N)

• Drug Name: Heteroaryl-azepine derivative 8
• Synonyms: PMID26609882-Compound-71
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 223.34
  Logarithm of the Partition Coefficient (xlogp); 2.9
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C12H17NOS
  IUPAC Name: 3-methoxy-2-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
  Canonical SMILES: CC(=C)C1=C(C2=C(S1)CCNCC2)OC
  InChI: InChI=1S/C12H17NOS/c1-8(2)12-11(14-3)9-4-6-13-7-5-10(9)15-12/h13H,1,4-7H2,2-3H3
  InChIKey: BQUIRHQLEFJFBK-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 46849907
  TTD ID: D0FK0Y

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 2C receptor (HTR2C)	TTWJBZ5	5HT2C_HUMAN	Agonist	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
5-HT 2C receptor (HTR2C)	DTT	HTR2C	1.02E-02	-0.45	-0.37
5-HT 2C receptor (HTR2C)	DTT	HTR2C	2.27E-01	0.27	0.6

References

• [1] Novel serotonin receptor 2 (5-HT2R) agonists and antagonists: a patent review (2004-2014).Expert Opin Ther Pat. 2016;26(1):89-106.