N-(5-chloro-2-hydroxyphenyl)-2-ethoxybenzamide , CAS No.N668777

CAS: N668777 Cat. No.: N668777 Peso molecular: 291.73

Synonyms

N-(5-chloro-2-hydroxyphenyl)-2-ethoxybenzamide | SMR000076353 | MLS000050452 | BDBM67581 | CHEBI:94183 | cid_2953683 | REGID_for_CID_2953683 | HMS2362G19 | STK259767 | AKOS003342484 | AO-548/41713899 | N-(5-chloro-2-hydroxy-phenyl)-2-ethoxy-benzamide | SR

Storage

Room temperature

Specifications

Sinónimos

N-(5-chloro-2-hydroxyphenyl)-2-ethoxybenzamide | SMR000076353 | MLS000050452 | BDBM67581 | CHEBI:94183 | cid_2953683 | REGID_for_CID_2953683 | HMS2362G19 | STK259767 | AKOS003342484 | AO-548/41713899 | N-(5-chloro-2-hydroxy-phenyl)-2-ethoxy-benzamide | SR

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

• ALogP: 3.4

Nombres e identificadores

• Sonrisas canónicas: CCOC1=CC=CC=C1C(=O)NC2=C(C=CC(=C2)Cl)O
• IUPAC Name: N-(5-chloro-2-hydroxyphenyl)-2-ethoxybenzamide
• InChIKey: YEFGGTAFRZXAOF-UHFFFAOYSA-N
• INCHI: 1S/C15H14ClNO3/c1-2-20-14-6-4-3-5-11(14)15(19)17-12-9-10(16)7-8-13(12)18/h3-9,18H,2H2,1H3,(H,17,19)
• Isómeros SMILES: CCOC1=CC=CC=C1C(=O)NC2=C(C=CC(=C2)Cl)O
• Peso molecular: 291.73
• Reaxy-Rn: 10556545
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10556545&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Benzamides Phenoxy compounds Phenol ethers P-chlorophenols Benzoyl derivatives Chlorobenzenes Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Secondary carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Benzamide - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - 4-chlorophenol - 4-halophenol - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Secondary carboxylic acid amide - Carboxamide group - Ether - Carboxylic acid derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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

Objetivos asociados (humanos)

KCNMA1 Tclin Calcium-activated potassium channel subunit alpha-1 (1 Activities)

Discover Target: KCNMA1

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

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

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

GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)

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

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

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

KCNMA1 Tclin Calcium-activated potassium channel subunit alpha-1 (435 Activities)

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

ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

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HepG2 (196354 Activities)

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

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

SNCA Tchem Alpha-synuclein (10960 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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

USP2 Tbio Ubiquitin carboxyl-terminal hydrolase 2 (8818 Activities)

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

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

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

GMNN Tbio Geminin (128009 Activities)

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

ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

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ATXN2 Tbio Ataxin-2 (54410 Activities)

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

IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

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

MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)

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Objetivos asociados (no humanos)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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Saccharomyces cerevisiae (19171 Activities)

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Plasmodium falciparum (966862 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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

Rorc Nuclear receptor ROR-gamma (89407 Activities)

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NS1 Nonstructural protein 1 (33327 Activities)

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mazF mRNA interferase MazF (968 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 291.730 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 291.066 Da
• Monoisotopic Mass: 291.066 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 326.000
• 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