Edonerpic maleate - ≥98% , CAS No.519187-97-4

CAS: 519187-97-4 Cat. No.: E413606 Peso molecular: 407.48 PubChem CID: 11338749

GRADE & PURITY ≥98%

Synonyms

Q27236936 | s6733 | BDBM50559172 | SCHEMBL48064 | T-817MA | 1-(3-(2-(1-benzothiophene-5-yl)ethoxy)propyl)-3-azetidinol maleate | 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-ol;(Z)-but-2-enedioic acid | BS-17173 | 1-(3-(2-(1-benzothiophen-5-yl)e

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Information

Edonerpic maleate Edonerpic maleate (T-817) is a novel neurotrophic agent which can inhibit amyloid-β peptides (Aβ) .

Specifications

Sinónimos

Q27236936 | s6733 | BDBM50559172 | SCHEMBL48064 | T-817MA | 1-(3-(2-(1-benzothiophene-5-yl)ethoxy)propyl)-3-azetidinol maleate | 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-ol;(Z)-but-2-enedioic acid | BS-17173 | 1-(3-(2-(1-benzothiophen-5-yl)e

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

Edonerpic maleate (T-817) is a novel neurotrophic agent which can inhibit amyloid-β peptides (Aβ).

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%

Propiedades del producto

• ALogP: -0.67
• Recuento HBD: 1
• Enlace rotable: 9

Nombres e identificadores

• Pubchem Sid: 504766311
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766311
• Sonrisas canónicas: C1C(CN1CCCOCCC2=CC3=C(C=C2)SC=C3)O.C(=CC(=O)O)C(=O)O
• IUPAC Name: 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-ol;(Z)-but-2-enedioic acid
• InChIKey: RLUCYBFCLXANSO-BTJKTKAUSA-N
• INCHI: 1S/C16H21NO2S.C4H4O4/c18-15-11-17(12-15)6-1-7-19-8-4-13-2-3-16-14(10-13)5-9-20-16;5-3(6)1-2-4(7)8/h2-3,5,9-10,15,18H,1,4,6-8,11-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
• Isómeros SMILES: C1C(CN1CCCOCCC2=CC3=C(C=C2)SC=C3)O.C(=C\C(=O)O)\C(=O)O
• PubChem CID: 11338749
• Peso molecular: 407.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiophenes
      • Subclass 1-benzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiophenes
• Subclass: 1-benzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiophenes
• Alternative Parents: Unsaturated fatty acids Dicarboxylic acids and derivatives Benzenoids Thiophenes Heteroaromatic compounds Trialkylamines Secondary alcohols Azetidines 1,2-aminoalcohols Dialkyl ethers Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: 1-benzothiophene - Dicarboxylic acid or derivatives - Fatty acyl - Fatty acid - Benzenoid - Unsaturated fatty acid - Heteroaromatic compound - Thiophene - 1,2-aminoalcohol - Azetidine - Secondary alcohol - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Azacycle - Organic oxide - Amine - Alcohol - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
• 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)

SIGMAR1 Tclin Sigma non-opioid intracellular receptor 1 (1 Activities)

Discover Target: SIGMAR1

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro DMSO: 81 mg/mL (198.78 mM); Water: 81 mg/mL (198.78 mM); Ethanol: 40 mg/mL (98.16 mM)
• DMSO (mg/ml) Solubilidad máxima: 81
• DMSO (mM) Solubilidad máxima: 198.782762344164
• Agua (mg/ml) Solubilidad máxima: 81
• Agua (mM) Solubilidad máxima: 198.782762344164
• Peso molecular: 407.500 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 407.14 Da
• Monoisotopic Mass: 407.14 Da
• Topological Polar Surface Area: 136.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 415.000
• 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