Anle138b - ≥98%(HPLC) , CAS No.882697-00-9

CAS: 882697-00-9 Cat. No.: A288711 Fórmula: C₁₆H₁₁BrN₂O₂ Peso molecular: 343.18 Número EC: 818-039-4

GRADE & PURITY ≥98%(HPLC)

Synonyms

Tox21_200409 | AC-25903 | E7WRA77JET | A858288 | Anle138b | ANLE-138b | D80685 | AKOS037649277 | Emrusolmin | BCP32558 | Emrusolmin [INN] | SCHEMBL21440048 | s6782 | 3-(1,3-dioxaindan-5-yl)-5-(3-bromophenyl)-1H-pyrazole | SCHEMBL1660250 | UNII-E7WRA77JET

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

Tox21_200409 | AC-25903 | E7WRA77JET | A858288 | Anle138b | ANLE-138b | D80685 | AKOS037649277 | Emrusolmin | BCP32558 | Emrusolmin [INN] | SCHEMBL21440048 | s6782 | 3-(1,3-dioxaindan-5-yl)-5-(3-bromophenyl)-1H-pyrazole | SCHEMBL1660250 | UNII-E7WRA77JET

Especificaciones y pureza

≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

Oligomeric aggregation inhibitor. Inhibits formation of pathological prion protein (PrPSc) and α-synuclein aggregatesin vitro. Prevents accumulation of PrPScin brain and spleen, and prolongs survival of prion-infected mice. Exhibits neuroprotective effect

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%(HPLC)

Nombres e identificadores

Pubchem Sid

504770397

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504770397

Sonrisas canónicas

C1OC2=C(O1)C=C(C=C2)C3=CC(=NN3)C4=CC(=CC=C4)Br

IUPAC Name

5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1H-pyrazole

InChIKey

RCQIIBJSUWYYFU-UHFFFAOYSA-N

INCHI

1S/C16H11BrN2O2/c17-12-3-1-2-10(6-12)13-8-14(19-18-13)11-4-5-15-16(7-11)21-9-20-15/h1-8H,9H2,(H,18,19)

Isómeros SMILES

C1OC2=C(O1)C=C(C=C2)C3=CC(=NN3)C4=CC(=CC=C4)Br

Peso molecular

343.18

Reaxy-Rn

10174781

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10174781&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Benzodioxoles Bromobenzenes Aryl bromides Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Benzodioxole - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Acetal - Oxacycle - Azacycle - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl 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

Objetivos asociados (humanos)

SNCA Tchem Alpha-synuclein (1 Activities)

Discover Target: SNCA

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 17.16, Max Conc. mM: 50
• Peso molecular: 343.170 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 342 Da
• Monoisotopic Mass: 342 Da
• Topological Polar Surface Area: 47.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 370.000
• 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