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

CAS: 882697-00-9 Cat. No.: A288711 Formule: C₁₆H₁₁BrN₂O₂ Poids moléculaire: 343.18 Numéro CE: 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

Synonymes

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

Spécifications et pureté

≥98%(HPLC)

Mécanismes biochimiques et physiologiques

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

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%(HPLC)

Noms et identifiants

Pubchem Sid

504770397

Pubchem Sid Url

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

Sourires canoniques

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)

Isomères SMILES

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

Poids moléculaire

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
    • Classe Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Description: 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

Cibles associées (humaines)

SNCA Tchem Alpha-synuclein (1 Activities)

Discover Target: SNCA

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 17.16, Max Conc. mM: 50
• Poids moléculaire: 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