WAY-328178 - ≥95% , CAS No.909090-75-1

CAS: 909090-75-1 Cat. No.: W417288 Summenformel: C₁₆H₁₈ClN₃O₃ Molekulargewicht: 335.79 PubChem CID: 3241430

GRADE & PURITY ≥95%

Synonyms

5-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)isoxazole-3-carboxamide

Storage

Room temperature

Übersicht

restore E-cadherin expression in the SW620 colon adenocarcinoma cell line; altering the lifespan of a eukaryotic organism;

Specifications

Synonyme

5-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)isoxazole-3-carboxamide

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Produkteigenschaften

• ALogP: 2.221
• HBD-Zahl: 1
• Rotationsfähige Bindung: 5

Namen und Kennungen

• Pubchem Sid: 488194330
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194330
• Kanonisches Lächeln: C1COCCN1CCNC(=O)C2=NOC(=C2)C3=CC=C(C=C3)Cl
• IUPAC Name: 5-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,2-oxazole-3-carboxamide
• InChIKey: XTFHJUUQKYJPIE-UHFFFAOYSA-N
• INCHI: 1S/C16H18ClN3O3/c17-13-3-1-12(2-4-13)15-11-14(19-23-15)16(21)18-5-6-20-7-9-22-10-8-20/h1-4,11H,5-10H2,(H,18,21)
• Isomere SMILES: C1COCCN1CCNC(=O)C2=NOC(=C2)C3=CC=C(C=C3)Cl
• PubChem CID: 3241430
• Molekulargewicht: 335.79

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Ebene5 Carboxylic acid amides
          • Ebene6 2-heteroaryl carboxamides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides
• Direct Parent: 2-heteroaryl carboxamides
• Alternative Parents: Chlorobenzenes Morpholines Aryl chlorides Isoxazoles Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-heteroaryl carboxamide - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Oxazinane - Morpholine - Azole - Heteroaromatic compound - Isoxazole - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Oxacycle - Azacycle - Dialkyl ether - Ether - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 2-heteroaryl carboxamides. These are compounds containing a heteroaromatic ring that carries a carboxamide group.
• 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

Zugehörige Ziele (menschlich)

HEK293 (82097 Activities)

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HepG2 (196354 Activities)

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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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Plasmodium falciparum (966862 Activities)

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lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• DMSO (mM) Maximale Löslichkeit: 10
• Molekulargewicht: 335.780 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 335.104 Da
• Monoisotopic Mass: 335.104 Da
• Topological Polar Surface Area: 67.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 385.000
• 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