ONO-RS-082 - ≥98% , CAS No.99754-06-0

CAS: 99754-06-0 Cat. No.: O275137 Molecular Weight: 371.9 EC Number: 663-649-4

GRADE & PURITY ≥98%

Synonyms

4-chloro-2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid | 4-chloro-2-[[(2E)-1-oxo-3-(4-pentylphenyl)-2-propen-1-yl]amino]-benzoic acid | 4-Chloro-2-[[1-oxo-3-(4-pentylphenyl)-2-propen-1-yl]amino]-benzoic acid | 2-(p-Amylcinnamoyl)amino-4-chloro

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. It is important to note that this product is reported to be light sensitive. Store In the Dark. Store under desiccating conditions.

Specifications

Synonyms

4-chloro-2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid | 4-chloro-2-[[(2E)-1-oxo-3-(4-pentylphenyl)-2-propen-1-yl]amino]-benzoic acid | 4-Chloro-2-[[1-oxo-3-(4-pentylphenyl)-2-propen-1-yl]amino]-benzoic acid | 2-(p-Amylcinnamoyl)amino-4-chloro

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Potent, reversible PLA 2 inhibitor (IC 50 = 7 µM). Cell-permeable. Active in ex vivo preparations.

Storage

Protected from light, Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCCC1=CC=C(C=C1)C=CC(=O)NC2=C(C=CC(=C2)Cl)C(=O)O
• IUPAC Name: 4-chloro-2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid
• InChIKey: MDVFITMPFHDRBZ-JLHYYAGUSA-N
• INCHI: 1S/C21H22ClNO3/c1-2-3-4-5-15-6-8-16(9-7-15)10-13-20(24)23-19-14-17(22)11-12-18(19)21(25)26/h6-14H,2-5H2,1H3,(H,23,24)(H,25,26)/b13-10+
• Isomeric SMILES: CCCCCC1=CC=C(C=C1)/C=C/C(=O)NC2=C(C=CC(=C2)Cl)C(=O)O
• Molecular Weight: 371.9
• Reaxy-Rn: 29172659
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29172659&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives
      • Subclass Cinnamic acid amides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Cinnamic acid amides
• Intermediate Tree Nodes: Not available
• Direct Parent: N-cinnamoylanthranilic acids
• Alternative Parents: Acylaminobenzoic acid and derivatives 4-halobenzoic acids Halobenzoic acids Anilides Benzoic acids N-arylamides Benzoyl derivatives Styrenes Chlorobenzenes Aryl chlorides Vinylogous amides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-cinnamoylanthranilic acid - Acylaminobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 4-halobenzoic acid - Halobenzoic acid - Benzoic acid or derivatives - Anilide - Benzoic acid - N-arylamide - Styrene - Benzoyl - Halobenzene - Chlorobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Vinylogous amide - Secondary carboxylic acid amide - Carboxamide group - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-cinnamoylanthranilic acids. These are aromatic compounds containing a cinnamic acid conjugated to an anthranilic acid.
• 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(Human)

KCNK2 Tclin Potassium channel subfamily K member 2 (1 Activities)

Discover Target: KCNK2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Associated Targets(non-human)

KCNK2 Potassium channel subfamily K member 2 (9 Activities)

Discover Target: KCNK2

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO to 50 mM (with warming) and in ethanol to 25 mM (with warming)
• Sensitivity: light sensitive
• Molecular Weight: 371.900 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 371.129 Da
• Monoisotopic Mass: 371.129 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 486.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1