Details of the Drug

General Information of Drug (ID: DMEA2SR)

• Drug Name: 2-[1,4]Diazepan-1-yl-6-nitro-quinoline
• Synonyms: CHEMBL43139; 2-[1,4]Diazepan-1-yl-6-nitro-quinoline; BDBM50090215; AKOS009510173

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); 2.2
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C14H16N4O2
  IUPAC Name: 2-(1,4-diazepan-1-yl)-6-nitroquinoline
  Canonical SMILES: C1CNCCN(C1)C2=NC3=C(C=C2)C=C(C=C3)[N+](=O)[O-]
  InChI: InChI=1S/C14H16N4O2/c19-18(20)12-3-4-13-11(10-12)2-5-14(16-13)17-8-1-6-15-7-9-17/h2-5,10,15H,1,6-9H2
  InChIKey: DKLQZCAIKFJPKG-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10445930
  TTD ID: D0VD4L

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.