W-13 hydrochloride - ≥95% , CAS No.88519-57-7

CAS: 88519-57-7 Cat. No.: W288803 Molecular Weight: 349.27 PubChem CID: 16760706

GRADE & PURITY ≥95%

Synonyms

N-(4-aminobutyl)-5-chloro-2-naphthalene sulfonamide hydro chloride | N-(4-Aminobutyl)-5-chloro-2-naphthalenesulfonamide HCl | SR-01000597773 | W 13 (hydrochloride) | W-13 Hydrochloride | Q27145253 | w-13 | N-(4-Aminobutyl)-5-chloro-2-naphthalenesulfonamid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

N-(4-aminobutyl)-5-chloro-2-naphthalene sulfonamide hydro chloride | N-(4-Aminobutyl)-5-chloro-2-naphthalenesulfonamide HCl | SR-01000597773 | W 13 (hydrochloride) | W-13 Hydrochloride | Q27145253 | w-13 | N-(4-Aminobutyl)-5-chloro-2-naphthalenesulfonamid

Specifications & Purity

≥95%

Biochemical and Physiological Mechanisms

Calmodulin antagonist (inhibits calmodulin activated PDE activity with an IC50of 68μM). Inhibits growth of tamoxifen-resistant breast cancer cells.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

ANTAGONIST

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=CC(=C2)S(=O)(=O)NCCCCN)C(=C1)Cl.Cl
• IUPAC Name: N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide;hydrochloride
• InChIKey: QKAALLVQBOLELJ-UHFFFAOYSA-N
• INCHI: 1S/C14H17ClN2O2S.ClH/c15-14-5-3-4-11-10-12(6-7-13(11)14)20(18,19)17-9-2-1-8-16;/h3-7,10,17H,1-2,8-9,16H2;1H
• Isomeric SMILES: C1=CC2=C(C=CC(=C2)S(=O)(=O)NCCCCN)C(=C1)Cl.Cl
• PubChem CID: 16760706
• Molecular Weight: 349.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalene sulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalene sulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-naphthalene sulfonic acids and derivatives
• Alternative Parents: 2-naphthalene sulfonamides Chloronaphthalenes Organosulfonamides Aryl chlorides Aminosulfonyl compounds Organopnictogen compounds Organochlorides Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalene sulfonic acid or derivatives - Naphthalene sulfonamide - 2-naphthalene sulfonamide - Chloronaphthalene - Aryl chloride - Aryl halide - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Amine - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Primary amine - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Primary aliphatic amine - Organic oxygen compound - Organic nitrogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
• External Descriptors: hydrochloride

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: 34.93, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 34.93, Max Conc. mM: 100
• Sensitivity: Light Sensitive,Heat Sensitive
• Melt Point(°C): 237 °C
• Molecular Weight: 349.300 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 348.047 Da
• Monoisotopic Mass: 348.047 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 396.000
• 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: 2

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