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Niclosamide-13C6

CAT: 0804-HY-B0497S1-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-B0497S1-01Size:1 mg
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Description
Niclosamide-13C6 is the 13C6 labeled Niclosamide. Niclosamide (BAY2353) is an orally bioavailable chlorinated salicylanilide, with anthelmintic and potential antineoplastic activity. Niclosamide (BAY2353) inhibits STAT3 with IC50 of 0.25 μM in HeLa cells and inhibits DNA replication in a cell-free assay.
CAS Number
1325808-64-7
Product Name Alternative
BAY2353-13C6
UNSPSC
12352005
Hazard Statement
H315, H318
Target
Antibiotic; Isotope-Labeled Compounds; Parasite; STAT
Type
Isotope-Labeled Compounds
Related Pathways
Anti-infection; JAK/STAT Signaling; Others; Stem Cell/Wnt
Applications
COVID-19-immunoregulation
Field of Research
Infection; Cancer
Assay Protocol
https://www.medchemexpress.com/niclosamide-13c6.html
Purity
99.0
Solubility
10 mM in DMSO|H2O : 0.1mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C(N[13C]1=[13CH][13CH]=[13C]([N+]([O-])=O)[13CH]=[13C]1Cl)C2=CC(Cl)=CC=C2O
Molecular Formula
C7 13C6H8Cl2N2O4
Molecular Weight
333.08
Precautions
H315, H318
References & Citations
[1]Chen, M., et al., The anti-helminthic niclosamide inhibits Wnt/Frizzled1 signaling. Biochemistry, 2009. 48 (43) : p. 10267-74.|[2]Jin, Y., et al. Antineoplastic mechanisms of niclosamide in acute myelogenous leukemia stem cells: inactivation of the NF-kappaB pathway and generation of reactive oxygen species. Cancer Res, 2010. 70 (6) : p. 2516-27.|[3]Ren, X., et al., Identification of niclosamide as a new small-molecule inhibitor of the STAT3 signaling pathway. ACS Medicinal Chemistry Letters, 2010. 1 (9) : p. 454-459.|[4]Wu CJ, et al. Inhibition of severe acute respiratory syndrome coronavirus replication by niclosamide. Antimicrob Agents Chemother. 2004 Jul;48 (7) :2693-6.|[5]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53 (2) :211-216.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Niclosamide-13C6
CAS Number1325808-64-7
PubChem CID71312570
IUPAC Name5-chloro-N-(2-chloro-4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-hydroxybenzamide
Molecular FormulaC13H8Cl2N2O4
Molecular Weight333.07
XLogP4
Topological Polar Surface Area95.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count21
Formal Charge0
Complexity404
SMILES
C1=CC(=C(C=C1Cl)C(=O)N[13C]2=[13C]([13CH]=[13C]([13CH]=[13CH]2)[N+](=O)[O-])Cl)O
InChI
InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)/i2+1,3+1,6+1,8+1,10+1,11+1
InChIKey
RJMUSRYZPJIFPJ-WWNCZKIWSA-N
Chemical Structure
2D Structure
2D structure of Niclosamide-13C6
CAS: 1325808-64-7
CID: 71312570
Formula: C13H8Cl2N2O4
MW: 333.07
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight333.07
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass332.0062411
Monoisotopic Mass332.0062411
Topological Polar Surface Area95.2 Ų
Heavy Atom Count21
Formal Charge0
Complexity404
Isotope Atom Count6
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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