ATN-224 - ≥98% , CAS No.649749-10-0

CAS: 649749-10-0 Cat. No.: A768899 Molecular Weight: 434.6 PubChem CID: 18442052

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

ATN-224 is a Cu2+/Zn2+-superoxide dismutase 1 (SOD1) inhibitor.ATN-224 acts on endothelial cells and inhibits SOD1 activity with an IC50 of 17.5±3.7 nM.

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C[N+](C)(C)CCO.C[N+](C)(C)CCO.[SH-].[SH-].S=[Mo]=S
• IUPAC Name: bis(sulfanylidene)molybdenum;2-hydroxyethyl(trimethyl)azanium;sulfanide
• InChIKey: FSWNJZRQQVVVJT-UHFFFAOYSA-L
• INCHI: 1S/2C5H14NO.Mo.2H2S.2S/c2*1-6(2,3)4-5-7;;;;;/h2*7H,4-5H2,1-3H3;;2*1H2;;/q2*+1;;;;;/p-2
• Isomeric SMILES: C[N+](C)(C)CCO.C[N+](C)(C)CCO.[SH-].[SH-].S=[Mo]=S
• Alternate CAS: 649749-10-0
• PubChem CID: 18442052
• MeSH Entry Terms: ammonium tetrathiomolybdate;ATN-224;tetrathiomolybdate;tetrathiomolybdate bis-choline salt;tetrathiomolybdate, dipotassium salt;tetrathiomolybdate, disodium salt;thiomolybdate;TTM cpd
• Molecular Weight: 434.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Quaternary ammonium salts

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Quaternary ammonium salts
• Intermediate Tree Nodes: Not available
• Direct Parent: Cholines
• Alternative Parents: Tetraalkylammonium salts 1,2-aminoalcohols Organic transition metal salts Primary alcohols Organic zwitterions Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Choline - Tetraalkylammonium salt - 1,2-aminoalcohol - Organic transition metal salt - Alkanolamine - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organic zwitterion - Primary alcohol - Organooxygen compound - Amine - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as cholines. These are organic compounds containing a N,N,N-trimethylethanolammonium cation.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 434.600 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 436.024 Da
• Monoisotopic Mass: 436.024 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 65.700
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 5

XLogP3