Details of the Drug

General Information of Drug (ID: DM1J4MT)

• Drug Name: 2-(3-Methyl-piperazin-1-yl)-6-nitro-quinoline
• Synonyms: CHEMBL43526; 2-(3-Methyl-piperazin-1-yl)-6-nitro-quinoline; Quinoline,2-(3-methyl-1-piperazinyl)-6-nitro-; SCHEMBL6365197; WIRIBEHWECMIRC-UHFFFAOYSA-N; BDBM50090211; AKOS011768382; 2-(3-Methylpiperazino)-6-nitroquinoline; 296759-20-1

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); 272.3
  Logarithm of the Partition Coefficient (xlogp); 2.3
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C14H16N4O2
  IUPAC Name: 2-(3-methylpiperazin-1-yl)-6-nitroquinoline
  Canonical SMILES: CC1CN(CCN1)C2=NC3=C(C=C2)C=C(C=C3)[N+](=O)[O-]
  InChI: InChI=1S/C14H16N4O2/c1-10-9-17(7-6-15-10)14-5-2-11-8-12(18(19)20)3-4-13(11)16-14/h2-5,8,10,15H,6-7,9H2,1H3
  InChIKey: WIRIBEHWECMIRC-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44286607
  TTD ID: D05MJO

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.