Edonerpic maleate - 10mM in DMSO , CAS No.519187-97-4

CAS: 519187-97-4 Cat. No.: E424453 Fórmula: C₂₀H₂₅NO₆S Peso molecular: 407.48 PubChem CID: 11338749

GRADE & PURITY 10mM in DMSO

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 -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

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

Especificações e pureza

10mM in DMSO

Mecanismos bioquímicos e fisiológicos

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

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Propriedades do produto

ALogP

-0.67

Contagem HBD

1

Ligação rotativa

9

Nomes e identificadores

Pubchem Sid

528776584

Sorrisos canónicos

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-

SMILES isoméricas

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
    • Classe Benzothiophenes
      • Subclass 1-benzothiophenes

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

Alvos associados (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 ação

Propriedades químicas e físicas

• DMSO (mg/mL) Solubilidade máxima: 81
• DMSO (mM) Solubilidade máxima: 198.782762344164
• Água (mg/mL) Solubilidade máxima: 81
• Água (mM) Solubilidade 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