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
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 360.5
Topological Polar Surface Area (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
TTD ID
D0M0WT

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3 Therapeutic strategies for Leber's hereditary optic neuropathy: A current update. Intractable Rare Dis Res. 2013 November; 2(4): 130-135.
4 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
5 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
6 In silico identification and biochemical characterization of novel inhibitors of NQO1. Bioorg Med Chem Lett. 2006 Dec 15;16(24):6246-54.
7 Synthesis and biological evaluation of coumarin-based inhibitors of NAD(P)H: quinone oxidoreductase-1 (NQO1). J Med Chem. 2009 Nov 26;52(22):7142-56.
8 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
9 Imidazoacridin-6-ones as novel inhibitors of the quinone oxidoreductase NQO2. Bioorg Med Chem Lett. 2010 May 1;20(9):2832-6.
10 CenterWatch. Drugs in Clinical Trials Database. CenterWatch. 2008.
11 Synthesis of casimiroin and optimization of its quinone reductase 2 and aromatase inhibitory activities. J Med Chem. 2009 Apr 9;52(7):1873-84.
12 Design, synthesis, and biological evaluation of resveratrol analogues as aromatase and quinone reductase 2 inhibitors for chemoprevention of cancer. Bioorg Med Chem. 2010 Jul 15;18(14):5352-66.