Details of the Drug

General Information of Drug (ID: DMXZAIG)

• Drug Name: NSC-99528
• Synonyms: NSC-99528; CHEMBL1288044; 2-benzo[a]anthracen-12-yl-1-benzothiophene; NSC99528; AC1L6BVI; CTK5J6950; ZINC1656970; BDBM50332179; 2-(tetraphen-12-yl)-1-benzothiophene

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 360.5
  Logarithm of the Partition Coefficient (xlogp); 8.4
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C26H16S
  IUPAC Name: 2-benzo[a]anthracen-12-yl-1-benzothiophene
  Canonical SMILES: C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C(=C32)C5=CC6=CC=CC=C6S5
  InChI: InChI=1S/C26H16S/c1-4-10-21-17(7-1)13-14-20-15-18-8-2-5-11-22(18)26(25(20)21)24-16-19-9-3-6-12-23(19)27-24/h1-16H
  InChIKey: SJVMNTJUTHEADO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 264430
  ChEBI ID: CHEMBL1288044
  TTD ID: D0M0WT
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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]
Quinone reductase 2 (NQO2)	TTJLP0R	NQO2_HUMAN	Inhibitor	[1]

References

• [1] In silico identification and biochemical evaluation of novel inhibitors of NRH:quinone oxidoreductase 2 (NQO2). Bioorg Med Chem Lett. 2010 Dec 15;20(24):7331-6.