Details of the Drug

General Information of Drug (ID: DME4193)

• Drug Name: 6,8-Dinitro-2-piperazin-1-yl-quinoline
• Synonyms: CHEMBL37739; 6,8-Dinitro-2-piperazin-1-yl-quinoline; 2-Piperazino-6,8-dinitroquinoline

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); 303.27
  Logarithm of the Partition Coefficient (xlogp); 1.6
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C13H13N5O4
  IUPAC Name: 6,8-dinitro-2-piperazin-1-ylquinoline
  Canonical SMILES: C1CN(CCN1)C2=NC3=C(C=C(C=C3C=C2)[N+](=O)[O-])[N+](=O)[O-]
  InChI: InChI=1S/C13H13N5O4/c19-17(20)10-7-9-1-2-12(16-5-3-14-4-6-16)15-13(9)11(8-10)18(21)22/h1-2,7-8,14H,3-6H2
  InChIKey: LDLAXAIDSVRAEY-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 12044726
  TTD ID: D09PEZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Serotonin transporter (SERT)	TT3ROYC	SC6A4_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
Serotonin transporter (SERT)	DTT	SLC6A4	8.76E-01	7.18E-05	6.19E-04

References

• [1] Syntheses and binding affinities of 6-nitroquipazine analogues for serotonin transporter. Part 1. Bioorg Med Chem Lett. 2000 Jul 17;10(14):1559-62.