WAY-639872 - ≥98% , CAS No.796119-18-1

CAS: 796119-18-1 Cat. No.: W417827 Fórmula: C₂₁H₂₁N₃O₃ Peso molecular: 363.41 PubChem CID: 4879545

GRADE & PURITY ≥98%

Synonyms

N-(2-Morpholinophenyl)-2-(quinolin-8-yloxy)acetamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

NaV1.7 inhibitor

Specifications

Sinónimos

N-(2-Morpholinophenyl)-2-(quinolin-8-yloxy)acetamide

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Propriedades do produto

ALogP

2.486

Contagem HBD

1

Ligação rotativa

5

Nomes e identificadores

Pubchem Sid

504763162

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504763162

Sorrisos canónicos

C1COCCN1C2=CC=CC=C2NC(=O)COC3=CC=CC4=C3N=CC=C4

IUPAC Name

N-(2-morpholin-4-ylphenyl)-2-quinolin-8-yloxyacetamide

InChIKey

ZJRDHGFMVANNGO-UHFFFAOYSA-N

INCHI

1S/C21H21N3O3/c25-20(15-27-19-9-3-5-16-6-4-10-22-21(16)19)23-17-7-1-2-8-18(17)24-11-13-26-14-12-24/h1-10H,11-15H2,(H,23,25)

SMILES isoméricas

C1COCCN1C2=CC=CC=C2NC(=O)COC3=CC=CC4=C3N=CC=C4

PubChem CID

4879545

Peso molecular

363.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Quinolines and derivatives 2'-Aminoanilides Phenol ethers N-arylamides Dialkylarylamines Aniline and substituted anilines Alkyl aryl ethers Pyridines and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylmorpholine - 2'-aminoanilide - Quinoline - Anilide - Phenol ether - Aniline or substituted anilines - Dialkylarylamine - N-arylamide - Tertiary aliphatic/aromatic amine - Alkyl aryl ether - Pyridine - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Amine - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• 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

Alvos associados (humanos)

SCN5A Tclin Sodium channel protein type 5 subunit alpha (1 Activities)

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SCN9A Tclin Sodium channel protein type 9 subunit alpha (2 Activities)

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SCN5A Tclin Sodium channel protein type V alpha subunit (3462 Activities)

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Alvos associados (não humanos)

Scn9a Sodium channel protein type IX alpha subunit (69 Activities)

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Plasmodium falciparum (966862 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• DMSO (mM) Solubilidade máxima: 10
• Peso molecular: 363.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 363.158 Da
• Monoisotopic Mass: 363.158 Da
• Topological Polar Surface Area: 63.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 483.000
• 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