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Niclosamide-13C6 (monohydrate)

CAT: 0804-HY-B0497BSSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-B0497BSSize:1 mg
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Description
Niclosamide-13C6 (monohydrate) is the 13C labeled Niclosamide monohydrate[1]. Niclosamide (BAY2353) monohydrate is an orally active antihelminthic agent used in parasitic infection research[2]. Niclosamide monohydrate is a STAT3 inhibitor with an IC50 of 0.25 μM in HeLa cells[5]. Niclosamide monohydrate has biological activities against cancer, and inhibits DNA replication in Vero E6 cells[3][4][6].
CAS Number
1325559-12-3
Product Name Alternative
BAY2353-13C6 (monohydrate)
UNSPSC
12352005
Target
Antibiotic; Parasite; STAT
Type
Isotope-Labeled Compounds
Related Pathways
Anti-infection; JAK/STAT Signaling; Stem Cell/Wnt
Applications
COVID-19-immunoregulation
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/niclosamide-13c6-monohydrate.html
Solubility
10 mM in DMSO
Smiles
Cl[13C]([13CH]=[13C]([13CH]=[13CH]1)[N+]([O-])=O)=[13C]1NC(C2=C(C=CC(Cl)=C2)O)=O.O
Molecular Formula
C7 13C6H10Cl2N2O5
Molecular Weight
351.09
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53 (2) :211-216.|[2]P Andrews, et al. The biology and toxicology of molluscicides, Bayluscide. Pharmacol Ther. 1982;19 (2) :245-95.|[3]Wei Chen, et al. Niclosamide: Beyond an antihelminthic drug. Cell Signal. 2018 Jan41:89-96.|[4]Kei Satoh, et al. Identification of Niclosamide as a Novel Anticancer Agent for Adrenocortical Carcinoma. Clin Cancer Res. 2016 Jul 1522 (14) :3458-66.|[5]Xiaomei Ren, et al. Identification of Niclosamide as a New Small-Molecule Inhibitor of the STAT3 Signaling Pathway. ACS Med Chem Lett. 2010 Sep 71 (9) :454-9.|[6]Chang-Jer Wu, et al. Inhibition of severe acute respiratory syndrome coronavirus replication by niclosamide. Antimicrob Agents Chemother. 2004 Jul48 (7) :2693-6.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Niclosamide-13C6
CAS Number1325559-12-3
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: 1325559-12-3
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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