Details of the Drug

General Information of Drug (ID: DM31VLA)

• Drug Name: 6-Iodo-2-piperazin-1-yl-quinoline
• Synonyms: 6-Iodo-2-piperazin-1-yl-quinoline; 296759-25-6; 6-Iodo-2-(piperazin-1-yl)quinoline; CHEMBL38466; 2-Piperazino-6-iodoquinoline; SCHEMBL6364907; C13H14IN3; DTXSID00476408; ZINC2527444; 3556AJ; BDBM50090210; AKOS024260375; NE63975; AB19831; ACM296759256; AJ-83657; AX8289444; DB-068143

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); 339.17
  Logarithm of the Partition Coefficient (xlogp); 2.6
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C13H14IN3
  IUPAC Name: 6-iodo-2-piperazin-1-ylquinoline
  Canonical SMILES: C1CN(CCN1)C2=NC3=C(C=C2)C=C(C=C3)I
  InChI: InChI=1S/C13H14IN3/c14-11-2-3-12-10(9-11)1-4-13(16-12)17-7-5-15-6-8-17/h1-4,9,15H,5-8H2
  InChIKey: BZVOKNDAJHHFPT-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 12044728
  CAS Number: 296759-25-6
  TTD ID: D02HOP

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.