Common Name

Halofuginone Description

Veterinary antiprotozoal agent. Politry feed additive for prevention of coccidiosis. Halofuginone is a coccidiostat used in veterinary medicine. It is derived from dichrorine, a kind of alkaloids which can be found in the Chinese herb Chang Shan (Dichroa febrifuga). Halofuginone, a flily synthetic small moleclie, is a potent and selective regliator of stromal cell activation, cell migration and Collagen type I synthesis, a process that has been identified as a master switch in the bodys tissue repair process.Halofuginone has been shown to exhibit anti-inflammatory, anti-angiogenic and anti-proliferative functions (PMID 19390970 , 20000346 , 9407501 ).Halofuginone belongs to the family of Quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Structure for HMDB31784 (Halofuginone)

Synonyms

Value Source 7-bromo-6-chloro-3-[3-(3-Hydroxy-2-piperidinyl)-2-oxopropyl]-4(3H)-quinazolinone, 9ciHMDB C16H17BRCLN3O3HMDB HalofuginonaHMDB HalofuginonumHMDB 7-bromo-6-ChlorofebrifugineMeSH StenorolMeSH HalofunginoneMeSH

Chemical Formlia

C16H17BrClN3O3 Average Molecliar Weight

414.681 Monoisotopic Molecliar Weight

413.014181779 IUPAC Name

7-bromo-6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-3,4-dihydroquinazolin-4-one Traditional Name

7-bromo-6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one CAS Registry Number

55837-20-2 SMILES

OC1CCCNC1CC(=O)CN1C=NC2=C(C=C(Cl)C(Br)=C2)C1=O

InChI Identifier

InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2

InChI Key

LVASCWIMLIKXLA-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. Kingdom

Chemical entities Super Class

Organic compounds Class

Organoheterocyclic compounds Sub Class

Diazanaphthalenes Direct Parent

Quinazolines Alternative Parents

  • Pyrimidones
  • Piperidines
  • Aryl bromides
  • Aryl chlorides
  • Benzenoids
  • Beta-amino ketones
  • Heteroaromatic compounds
  • Secondary alcohols
  • 1,2-aminoalcohols
  • Lactams
  • Azacyclic compounds
  • Dialkylamines
  • Hydrocarbon derivatives
  • Organic oxides
  • Organobromides
  • Organochlorides
  • Organopnictogen compounds
  • Substituents

  • Quinazoline
  • Pyrimidone
  • Aryl bromide
  • Aryl chloride
  • Aryl halide
  • Beta-aminoketone
  • Benzenoid
  • Pyrimidine
  • Piperidine
  • Heteroaromatic compound
  • 1,2-aminoalcohol
  • Ketone
  • Lactam
  • Secondary alcohol
  • Secondary aliphatic amine
  • Azacycle
  • Secondary amine
  • Organobromide
  • Organohalogen compound
  • Amine
  • Alcohol
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organochloride
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
  • Molecliar Framework

    Aromatic heteropolycyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous
  • Food
  • Biofunction

  • anti-angiogenic
  • anti-inflammatory
  • anti-proliferative
  • Application

  • Drug
  • Cellliar locations

  • Cytoplasm
  • Extracellliar
  • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.11 mg/mLALOGPS logP1.38ALOGPS logP1.71ChemAxon logS-3.6ALOGPS pKa (Strongest Acidic)14.48ChemAxon pKa (Strongest Basic)9.28ChemAxon Physiological Charge1ChemAxon Hydrogen Acceptor Count5ChemAxon Hydrogen Donor Count2ChemAxon Polar Surface Area82 Å2ChemAxon Rotatable Bond Count4ChemAxon Refractivity95.87 m3·mol-1ChemAxon Polarizability36.21 Å3ChemAxon Number of Rings3ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Cytoplasm
  • Extracellliar
  • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    DB04866 DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB008457 KNApSAcK ID

    Not Available Chemspider ID

    56619 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Halofuginone NuGOwiki Link

    HMDB31784 Metagene Link

    HMDB31784 METLIN ID

    Not Available PubChem Compound

    62894 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: CGP-42112

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. Elkin M, Miao HQ, Nagler A, Aingorn E, Reich R, Hemo I, Dou HL, Pines M, Vlodavsky I: Halofuginone: a potent inhibitor of critical steps in angiogenesis progression. FASEB J. 2000 Dec;14(15):2477-85. [PubMed:11099465 ]
    2. Karakoyun B, Yuksel M, Ercan F, Salva E, Isik I, Yegen BC: Halofuginone, a specific inhibitor of collagen type 1 synthesis, ameliorates oxidant colonic damage in rats with experimental colitis. Dig Dis Sci. 2010 Mar;55(3):607-16. doi: 10.1007/s10620-009-0798-0. Epub 2009 Apr 24. [PubMed:19390970 ]
    3. McLaughlin NP, Evans P: Dihydroxylation of vinyl sulfones: stereoselective synthesis of (+)- and (-)-febrifugine and halofuginone. J Org Chem. 2010 Jan 15;75(2):518-21. doi: 10.1021/jo902396m. [PubMed:20000346 ]
    4. Nagler A, Katz A, Aingorn H, Miao HQ, Condiotti R, Genina O, Pines M, Vlodavsky I: Inhibition of glomerular mesangial cell proliferation and extracellular matrix deposition by halofuginone. Kidney Int. 1997 Dec;52(6):1561-9. [PubMed:9407501 ]
    5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

    Enzymes

    General function:
    Involved in extracellular matrix structural constituent
    Specific function:
    Type I collagen is a member of group I collagen (fibrillar forming collagen)
    Gene Name:
    COL1A1
    Uniprot ID:
    P02452
    Molecular weight:
    138941.1
    References
    1. Elkin M, Miao HQ, Nagler A, Aingorn E, Reich R, Hemo I, Dou HL, Pines M, Vlodavsky I: Halofuginone: a potent inhibitor of critical steps in angiogenesis progression. FASEB J. 2000 Dec;14(15):2477-85. [PubMed:11099465 ]
    General function:
    Involved in metalloendopeptidase activity
    Specific function:
    PEX, the C-terminal non-catalytic fragment of MMP2, posseses anti-angiogenic and anti-tumor properties and inhibits cell migration and cell adhesion to FGF2 and vitronectin. Ligand for integrinv/beta3 on the surface of blood vessels
    Gene Name:
    MMP2
    Uniprot ID:
    P08253
    Molecular weight:
    73881.7
    References
    1. Elkin M, Miao HQ, Nagler A, Aingorn E, Reich R, Hemo I, Dou HL, Pines M, Vlodavsky I: Halofuginone: a potent inhibitor of critical steps in angiogenesis progression. FASEB J. 2000 Dec;14(15):2477-85. [PubMed:11099465 ]

    PMID: 15999999