Details of the Drug

General Information of Drug (ID: DME8KXT)

• Drug Name: N*1*-(6-Nitro-quinolin-2-yl)-ethane-1,2-diamine
• Synonyms: CHEMBL38754; N*1*-(6-Nitro-quinolin-2-yl)-ethane-1,2-diamine; BDBM50090212; AKOS009510501

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); 232.24
  Logarithm of the Partition Coefficient (xlogp); 1.4
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C11H12N4O2
  IUPAC Name: N'-(6-nitroquinolin-2-yl)ethane-1,2-diamine
  Canonical SMILES: C1=CC2=C(C=CC(=N2)NCCN)C=C1[N+](=O)[O-]
  InChI: InChI=1S/C11H12N4O2/c12-5-6-13-11-4-1-8-7-9(15(16)17)2-3-10(8)14-11/h1-4,7H,5-6,12H2,(H,13,14)
  InChIKey: ULJORSRDDXAXJZ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 43450811
  TTD ID: D0N7IH

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.