Details of the Drug

General Information of Drug (ID: DMVL218)

• Drug Name: 6-tosyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
• Synonyms: CHEMBL479349; 6-tosyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole

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); 340.4
  Logarithm of the Partition Coefficient (xlogp); 3.5
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C19H20N2O2S
  IUPAC Name: 6-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
  Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C3=C(CCNCC3)C4=CC=CC=C42
  InChI: InChI=1S/C19H20N2O2S/c1-14-6-8-15(9-7-14)24(22,23)21-18-5-3-2-4-16(18)17-10-12-20-13-11-19(17)21/h2-9,20H,10-13H2,1H3
  InChIKey: LXDIYGJJOWTGAR-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44567986
  TTD ID: D0V5AN

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 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

References

• [1] A regiospecific synthesis of a series of 1-sulfonyl azepinoindoles as potent 5-HT6 ligands. Bioorg Med Chem Lett. 2008 Jul 15;18(14):3929-31.