Cinanserin hydrochloride - ≥95% , CAS No.54-84-2

CAS: 54-84-2 Cat. No.: C288555 Fórmula: C₂₀H₂₄N₂OS•HCl Peso molecular: 376.94 Número CE: 803-967-4

GRADE & PURITY ≥95%

Synonyms

AKOS037649253 | 2-Propenamide, N-[2-[[3-(dimethylamino)propyl]thio]phenyl]-3-phenyl-,monohydrochloride | Cinanserin HCl | Cinnamanilide, monohydrochloride | N-(2,6-Dimethylphenyl)-N-(phenylacetyl)-DL-alanine methyl ester | 1-beta,2-alpha-CHRYSENEDIOL, 1,2

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Sinónimos

AKOS037649253 | 2-Propenamide, N-[2-[[3-(dimethylamino)propyl]thio]phenyl]-3-phenyl-,monohydrochloride | Cinanserin HCl | Cinnamanilide, monohydrochloride | N-(2,6-Dimethylphenyl)-N-(phenylacetyl)-DL-alanine methyl ester | 1-beta,2-alpha-CHRYSENEDIOL, 1,2

Especificações e pureza

≥95%

Mecanismos bioquímicos e fisiológicos

5-HT2antagonist. Also inhibits 3C-like proteinase (3CLpro; Mpro). Inhibits replication of SARS-CoV.

Condições de armazenamento de armazenamento

Room temperature,Desiccated

Enviado em

Normal

Tipo de ação

INHIBITOR

Pureza

≥95%

Nomes e identificadores

Sorrisos canónicos

CN(C)CCCSC1=CC=CC=C1NC(=O)C=CC2=CC=CC=C2.Cl

IUPAC Name

(E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrochloride

InChIKey

LXGJPDKYMJJWRB-IERUDJENSA-N

INCHI

1S/C20H24N2OS.ClH/c1-22(2)15-8-16-24-19-12-7-6-11-18(19)21-20(23)14-13-17-9-4-3-5-10-17;/h3-7,9-14H,8,15-16H2,1-2H3,(H,21,23);1H/b14-13+;

SMILES isoméricas

CN(C)CCCSC1=CC=CC=C1NC(=O)/C=C/C2=CC=CC=C2.Cl

Peso molecular

376.94

Reaxy-Rn

7106997

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7106997&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Cinnamic acids and derivatives
• Subclass: Cinnamic acid amides
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid amides
• Alternative Parents: Anilides Thiophenol ethers Styrenes N-arylamides Alkylarylthioethers Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Sulfenyl compounds Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid amide - Anilide - Aryl thioether - Styrene - N-arylamide - Thiophenol ether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Sulfenyl compound - Thioether - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Amine - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Hydrochloride - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as cinnamic acid amides. These are amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic 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

Alvos associados (não humanos)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solvent:water, Max Conc. mg/mL: None, Max Conc. mM: 50
• Sensibilidade: Moisture sensitive.
• Peso molecular: 376.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 376.138 Da
• Monoisotopic Mass: 376.138 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 391.000
• 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: 2

XLogP3