CCMI - ≥98% , CAS No.917837-54-8

CAS: 917837-54-8 Cat. No.: C287349 Molecular Weight: 388.25

GRADE & PURITY ≥98%

Synonyms

5-Isoxazoleacetamide,N-(4-chlorophenyl)-a-[[(4-chlorophenyl)amino]methylene]-3-methyl- | (Z)-3-(4-Chloroanilino)-N-(4-chlorophenyl)-2-(3-methylisoxazol-5-yl)prop-2-enamide | AVL-3288 | SCHEMBL1459686 | UNII-VA80VAX4WF | AKOS040759132 | CCMI | UCI-4083 | A

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

5-Isoxazoleacetamide, N-(4-chlorophenyl)-a-[[(4-chlorophenyl)amino]methylene]-3-methyl- | (Z)-3-(4-Chloroanilino)-N-(4-chlorophenyl)-2-(3-methylisoxazol-5-yl)prop-2-enamide | AVL-3288 | SCHEMBL1459686 | UNII-VA80VAX4WF | AKOS040759132 | CCMI | UCI-4083 | A

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Positive allosteric modulator ofα7 neuronal nicotinic acetylcholine receptors (nAChR). Evokes positive modulation of acetylcholine (ACh)-induced EC5currents (EC50= 0.7μM). Exhibits cognitive-enhancing properties in rodent models; displays no cytotoxic eff

Storage

Protected from light, 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

AGONIST

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488199017
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488199017
• Canonical Smiles: CC1=NOC(=C1)C(=CNC2=CC=C(C=C2)Cl)C(=O)NC3=CC=C(C=C3)Cl
• IUPAC Name: (Z)-3-(4-chloroanilino)-N-(4-chlorophenyl)-2-(3-methyl-1,2-oxazol-5-yl)prop-2-enamide
• InChIKey: VMAKIACTLSBBIY-BOPFTXTBSA-N
• INCHI: 1S/C19H15Cl2N3O2/c1-12-10-18(26-24-12)17(11-22-15-6-2-13(20)3-7-15)19(25)23-16-8-4-14(21)5-9-16/h2-11,22H,1H3,(H,23,25)/b17-11-
• Isomeric SMILES: CC1=NOC(=C1)/C(=C/NC2=CC=C(C=C2)Cl)/C(=O)NC3=CC=C(C=C3)Cl
• Molecular Weight: 388.25
• Reaxy-Rn: 15418218
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15418218&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: N-arylamides Aniline and substituted anilines Chlorobenzenes Aryl chlorides Vinylogous amides Isoxazoles Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Enamines Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Anilide - Aniline or substituted anilines - N-arylamide - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - Isoxazole - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Oxacycle - Enamine - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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)

CHRNA7 Tchem Neuronal acetylcholine receptor subunit alpha-7 (4 Activities)

Discover Target: CHRNA7

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

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 38.83, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 3.88, Max Conc. mM: 10
• Sensitivity: Light & Moisture sensitive
• Molecular Weight: 388.200 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 387.054 Da
• Monoisotopic Mass: 387.054 Da
• Topological Polar Surface Area: 67.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 501.000
• 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