Cetaben - ≥98% , CAS No.55986-43-1

CAS: 55986-43-1 Cat. No.: C334805 Molecular Weight: 361.6

GRADE & PURITY ≥98%

Synonyms

Benzoic acid, 4-(hexadecylamino)- | Cetabenum | 4-(n-Hexadecylamino)benzoic acid | 4-(n-hexadecylamino)-benzoic acid | FT-0603002 | HY-119964 | AKOS032947282 | MS-25733 | SR-01000944982-2 | Cetaben | SR-01000944982-1 | DTL5W0113X | SCHEMBL2112078 | UNII-D

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Application

228,229

Overview

Peroxisome Proliferator, Cetaben is a compound that can permeate the cell and act independent of the peroxisome proliferator-activated receptor α (PPARα). In addition, it has been shown to inhibit the activity of acyl-CoA:cholesterol acyltransferase (ACAT). The compound has hypolipidemic activity and research shows that it can reduce serum triglyceride and cholesterol concentrations in rats. It has the ability to inhibit cholesterol production in human hepatoma Hep-G2 cells, which can cause reversible changes to the Golgi morphology.

Specifications

Synonyms

Benzoic acid, 4-(hexadecylamino)- | Cetabenum | 4-(n-Hexadecylamino)benzoic acid | 4-(n-hexadecylamino)-benzoic acid | FT-0603002 | HY-119964 | AKOS032947282 | MS-25733 | SR-01000944982-2 | Cetaben | SR-01000944982-1 | DTL5W0113X | SCHEMBL2112078 | UNII-D

Specifications & Purity

≥98%

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.

Note

For preparation of stock solution, dissolve cataben in an organic solvent purged with an inert gas.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504753639
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753639
• Canonical Smiles: CCCCCCCCCCCCCCCCNC1=CC=C(C=C1)C(=O)O
• IUPAC Name: 4-(hexadecylamino)benzoic acid
• InChIKey: QXWKHSSBFQDQPR-UHFFFAOYSA-N
• INCHI: 1S/C23H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-24-22-18-16-21(17-19-22)23(25)26/h16-19,24H,2-15,20H2,1H3,(H,25,26)
• Isomeric SMILES: CCCCCCCCCCCCCCCCNC1=CC=C(C=C1)C(=O)O
• Molecular Weight: 361.6
• Reaxy-Rn: 2748166
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2748166&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzoic acids
• Alternative Parents: Benzoic acids Phenylalkylamines Benzoyl derivatives Aniline and substituted anilines Secondary alkylarylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid - Benzoic acid - Benzoyl - Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Secondary amine - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
• 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

Associated Targets(non-human)

Soat1 Acyl coenzyme A:cholesterol acyltransferase 1 (295 Activities)

Discover Target: Soat1

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Rattus norvegicus (775804 Activities)

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Rotavirus (147 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: In DMSO and then diluted in aqueous buffer. Soluble in 0.15mg/ml in a 1:1 solution of DMSO:PBS (pH 7.2). Do not store solution more then one day.
• Molecular Weight: 361.600 g/mol
• XLogP3: 9.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 17
• Exact Mass: 361.298 Da
• Monoisotopic Mass: 361.298 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 324.000
• 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: 1