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

CAS: 882697-00-9 Cat. No.: A288711 Summenformel: C₁₆H₁₁BrN₂O₂ Molekulargewicht: 343.18 EG-Nummer: 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

Synonyme

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

Spezifikationen & Reinheit

≥98%(HPLC)

Biochemische und physiologische Mechanismen

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

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%(HPLC)

Namen und Kennungen

Pubchem Sid

504770397

Pubchem Sid Url

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

Kanonisches Lächeln

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)

Isomere SMILES

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

Molekulargewicht

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
    • Klasse Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

SNCA Tchem Alpha-synuclein (1 Activities)

Discover Target: SNCA

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solvent:DMSO, Max Conc. mg/mL: 17.16, Max Conc. mM: 50
• Molekulargewicht: 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