Details of the Drug

General Information of Drug (ID: DM2LJFZ)

• Drug Name: 4-hydroxy-2-nonenal
• Synonyms: 4-Hydroxynonenal; 4-Hydroxy-2-nonenal; 4-hydroxynon-2-enal; trans-4-Hydroxy-2-nonenal; 4-Hydroxy-2,3-nonenal; 4-HNE; 75899-68-2; 4-hydroxy-2E-nonenal; (E)-4-hydroxynon-2-enal; CCRIS 9028; CCRIS 1781; 29343-52-0; 128946-65-6; 2-NONENAL, 4-HYDROXY-; HNE; (E)-4-hydroxy-2-nonenal; (2E)-4-hydroxynon-2-enal; (2E)-4-Hydroxy-2-nonenal; CHEMBL454280; CHEBI:58968; C9H16O2; (+/-)4-HYDROXYNON-2-ENAL; NCGC00161254-02; 4-hydroxynonen-2-al; CHEBI:32585; CCRIS 6927; 4 hydroxynonenal; (E)-4-Hydroxynonenal; AC1Q2VOQ; 4HNE; SCHEMBL3920; AC1Q6PP5; AC1NR22M

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); 156.22
  Topological Polar Surface Area (xlogp); 1.7
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C9H16O2
  IUPAC Name: (E)-4-hydroxynon-2-enal
  Canonical SMILES: CCCCCC(/C=C/C=O)O
  InChI: InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+
  InChIKey: JVJFIQYAHPMBBX-FNORWQNLSA-N
• Cross-matching ID:
  PubChem CID: 5283344
  ChEBI ID: CHEBI:58968
  CAS Number: 75899-68-2
  TTD ID: D08UPA
  INTEDE ID: DR2062

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Inhibitor of nuclear factor kappa-B kinase (IKK)	TTRPDBG	NOUNIPROTAC	Inhibitor	[2]

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
NADPH:quinone reductase (CRYZ) Main DME	DE8RYV5	QOR_HUMAN	Substrate	[3]

References

• [1] URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6274).
• [2] IkappaB kinase, a molecular target for inhibition by 4-hydroxy-2-nonenal. J Biol Chem. 2001 May 25;276(21):18223-8.
• [3] Kinetic and structural evidence of the alkenal/one reductase specificity of human crystallin. Cell Mol Life Sci. 2011 Mar;68(6):1065-77.
• [4] Role of glutathione reductase during menadione-induced NADPH oxidation in isolated rat hepatocytes. Biochem Pharmacol. 1987 Nov 15;36(22):3879-84.
• [5] Effect of superoxide dismutase on the autoxidation of various hydroquinones--a possible role of superoxide dismutase as a superoxide:semiquinone oxidoreductase. Free Radic Biol Med. 1988;5(2):71-9.
• [6] Novel NF-B inhibitors: a patent review (2011 - 2014).Expert Opin Ther Pat. 2015 Mar;25(3):319-34.
• [7] Synthesis and structure-activity relationships of a novel series of pyrimidines as potent inhibitors of TBK1/IKKepsilon kinases. Bioorg Med Chem Lett. 2012 Dec 1;22(23):7169-73.
• [8] Inhibition of NF-kappa B activation by arsenite through reaction with a critical cysteine in the activation loop of Ikappa B kinase. J Biol Chem. 2000 Nov 17;275(46):36062-6.
• [9] Novel IKK inhibitors: beta-carbolines. Bioorg Med Chem Lett. 2003 Jul 21;13(14):2419-22.
• [10] Novel cross-talk within the IKK family controls innate immunity. Biochem J. 2011 Feb 15;434(1):93-104.
• [11] Emerging therapies for multiple myeloma. Expert Opin Emerg Drugs. 2009 Mar;14(1):99-127.
• [12] A highly selective inhibitor of I kappa B kinase, BMS-345541, blocks both joint inflammation and destruction in collagen-induced arthritis in mice. Arthritis Rheum. 2003 Sep;48(9):2652-9.