Details of the Drug

General Information of Drug (ID: DMVL51I)

• Drug Name: NSC-354279
• Synonyms: NSC-354279; CHEMBL221325

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); 328.3
  Logarithm of the Partition Coefficient (xlogp); 4.1
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C20H12N2O3
  IUPAC Name: 7-hydroxy-5,14-dihydronaphtho[3,2-a]phenazine-8,13-dione
  Canonical SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C=C4C(=C3C2=O)NC5=CC=CC=C5N4)O
  InChI: InChI=1S/C20H12N2O3/c23-15-9-14-18(22-13-8-4-3-7-12(13)21-14)17-16(15)19(24)10-5-1-2-6-11(10)20(17)25/h1-9,21-23H
  InChIKey: LCEVOWBTRGTTAG-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44420298
  TTD ID: D00SRM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Quinone reductase 1 (NQO1)	TT8XK6L	NQO1_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
Quinone reductase 1 (NQO1)	DTT	NQO1	2.05E-04	0.89	2.67

References

• [1] In silico identification and biochemical characterization of novel inhibitors of NQO1. Bioorg Med Chem Lett. 2006 Dec 15;16(24):6246-54.