Details of the Drug

General Information of Drug (ID: DMI1598)

• Drug Name: 4-(4,6-dinitro-1H-indol-1-ylsulfonyl)benzenamine
• Synonyms: CHEMBL200844; 4-(4,6-dinitro-1H-indol-1-ylsulfonyl)benzenamine

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); 362.32
  Logarithm of the Partition Coefficient (xlogp); 2.2
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C14H10N4O6S
  IUPAC Name: 4-(4,6-dinitroindol-1-yl)sulfonylaniline
  Canonical SMILES: C1=CC(=CC=C1N)S(=O)(=O)N2C=CC3=C2C=C(C=C3[N+](=O)[O-])[N+](=O)[O-]
  InChI: InChI=1S/C14H10N4O6S/c15-9-1-3-11(4-2-9)25(23,24)16-6-5-12-13(16)7-10(17(19)20)8-14(12)18(21)22/h1-8H,15H2
  InChIKey: NMGNRDGVTLTPFO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44405257
  TTD ID: D01TYJ

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] Binding of amine-substituted N1-benzenesulfonylindoles at human 5-HT6 serotonin receptors. Bioorg Med Chem Lett. 2005 Dec 1;15(23):5298-302.