Details of the Drug

General Information of Drug (ID: DM5MVF9)

• Drug Name: 6-nitroquipazine
• Synonyms: 6-nitroquipazine; 77372-73-7; 6-nitro-2-(piperazin-1-yl)quinoline; 6-Nitro-2-piperazin-1-yl-quinoline; 6-Nitro,2-(1-piperazinyl)quinoline; DU-24565; DU 24565; UNII-28M0X094BH; Quinoline,6-nitro-2-(1-piperazinyl)-; Quinoline, 6-nitro-2-(1-piperazinyl)-; CHEMBL41140; 28M0X094BH; 6-nitro-2-piperazin-1-ylquinoline; 6-Nitro-2-(1-piperazinyl)quinoline maleate salt; Lopac-Q-109; Biomol-NT_000101; AC1L1JF0; AC1Q1XW4; Lopac0_001010; SCHEMBL401156; AC1Q21C2; BPBio1_001389; DTXSID7044001; CTK5E4324; GGDBEAVVGFNWIA-UHFFFAOYSA-N; CHEBI:104164
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 258.279
  Logarithm of the Partition Coefficient (xlogp); 1.8
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C13H14N4O2
  IUPAC Name: 6-nitro-2-piperazin-1-ylquinoline
  Canonical SMILES: C1CN(CCN1)C2=NC3=C(C=C2)C=C(C=C3)[N+](=O)[O-]
  InChI: InChI=1S/C13H14N4O2/c18-17(19)11-2-3-12-10(9-11)1-4-13(15-12)16-7-5-14-6-8-16/h1-4,9,14H,5-8H2
  InChIKey: GGDBEAVVGFNWIA-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 5012
  ChEBI ID: CHEBI:104164
  CAS Number: 77372-73-7
  TTD ID: D0S6PJ
  VARIDT ID: DR00921

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

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Serotonin transporter (SERT)	DTT	SLC6A4	7.90E-01	0.04	0.14
Serotonin transporter (SERT)	DTT	SLC6A4	4.98E-01	0.04	0.7

References

• [1] Syntheses and binding affinities of 6-nitroquipazine analogues for serotonin transporter. Part 5: 2'-Substituted 6-nitroquipazines. Bioorg Med Chem. 2007 May 15;15(10):3499-504.