DP 151746 - ≥95% , CAS No.179461-52-0

CAS: 179461-52-0 Cat. No.: P276048 Fórmula: C₁₁H₈FNO₂S Peso molecular: 237.25 PubChem CID: 5353866

GRADE & PURITY ≥95%

Synonyms

3-(5-Fluoro-1H-indol-3-yl)-2-mercapto-2-propenoicacid

Storage

Protegido de la luz,Almacenar a -20°C,Desecado

Shipped In

Hielera + almohadillas de hielo

Descripción general

Almacenar a -20°C. Almacenar en la oscuridad. Almacenar en condiciones de desecación. Este producto es sensible al aire y a la luz y pueden producirse impurezas como resultado de la oxidación del aire o debido al metabolismo por microbios.

Specifications

Sinónimos

3-(5-Fluoro-1H-indol-3-yl)-2-mercapto-2-propenoicacid

Especificaciones y pureza

≥95%

Mecanismos bioquímicos y fisiológicos

Inhibidor de la calpaína no peptídico, selectivo y permeable a las células (valores K i de 0,3 y 5 μM para la calpaína 1 y la calpaína 2, respectivamente). Estimula la función fagocítica a través de la activación de hFPR/hFPRL1. Interactúa con los sitios

Condiciones de almacenamiento de almacenamiento

Protegido de la luz,Almacenar a -20°C,Desecado

Enviado en

Hielera + almohadillas de hielo

Nota

Inestable; preparar las soluciones frescas y utilizar inmediatamente. ¿Necesita más información sobre solubilidad, uso y manipulación? Visite nuestra página de preguntas frecuentes (FAQ) para obtener más información.

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 528766539
• Sonrisas canónicas: C1=CC2=C(C=C1F)C(=CN2)C=C(C(=O)O)S
• IUPAC Name: (Z)-3-(5-fluoro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid
• InChIKey: HWMQHECFXSVZGN-KMKOMSMNSA-N
• INCHI: 1S/C11H8FNO2S/c12-7-1-2-9-8(4-7)6(5-13-9)3-10(16)11(14)15/h1-5,13,16H,(H,14,15)/b10-3-
• Isómeros SMILES: C1=CC2=C(C=C1F)C(=CN2)/C=C(/C(=O)O)\S
• WGK Alemania: 3
• PubChem CID: 5353866
• Peso molecular: 237.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Substituted pyrroles Benzenoids Aryl fluorides Heteroaromatic compounds Thioenols Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Alkylthiols Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Aryl fluoride - Aryl halide - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Alkylthiol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Thioenol - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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)

CAPN1 Tchem Calpain-1 catalytic subunit (1 Activities)

Discover Target: CAPN1

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

CAPN2 Tchem Calpain 2 (185 Activities)

Discover Target: CAPN2

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

Objetivos asociados (no humanos)

CAPN1 Calpain 1 (219 Activities)

Discover Target: CAPN1

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in DMSO to 100 mM
• Sensibilidad: air and light sensitive
• Peso molecular: 237.250 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 237.026 Da
• Monoisotopic Mass: 237.026 Da
• Topological Polar Surface Area: 54.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 321.000
• 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