Mirogabalin (DS-5565) - Moligand™, 2mM in DMSO , Peptide transporter 1;Peptide transporter 2, CAS No.1138245-13-2, Peptide transporter 1;Peptide transporter 2

CAS: 1138245-13-2 Cat. No.: M420691 Fórmula: C₁₂H₁₉NO₂ Peso molecular: 209.28 Número CE: 195-505-7

GRAU & PUREZA Moligand™, 2mM in DMSO

Synonyms

((1R,5S,6S)-6-(Aminomethyl)-3-ethylbicyclo(3.2.0)hept-3-en-6-yl)acetic acid | Aminomethyl)-3-ethyl-bicyclo(3.2.0)hept-3-ene-6-acetic acid | Mirogabalin [USAN:INN] | Dimethyl sulfoxide-d6, '100%', 99.96 atom % D, contains 1 % (v/v) TMS | GTPL12597 | Bicycl

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

Information

Mirogabalin (DS-5565) is a novel, preferentially selectiveα2δ-1ligand that has been used in trials studying the treatment of Post-herpetic Neuralgia, Pain Associated With Fibromyalgia, and Diabetic peripheral neuropathic pain.

Especificações

Sinónimos

((1R,5S,6S)-6-(Aminomethyl)-3-ethylbicyclo(3.2.0)hept-3-en-6-yl)acetic acid | Aminomethyl)-3-ethyl-bicyclo(3.2.0)hept-3-ene-6-acetic acid | Mirogabalin [USAN:INN] | Dimethyl sulfoxide-d6, '100%', 99.96 atom % D, contains 1 % (v/v) TMS | GTPL12597 | Bicycl

Especificações e pureza

Moligand™, 2mM in DMSO

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.

Grau

Moligand™

Mecanismo de ação

Peptide transporter 1;Peptide transporter 2

Nomes e identificadores

Pubchem Sid

528765635

Sorrisos canónicos

CCC1=CC2C(C1)CC2(CC(=O)O)CN

IUPAC Name

2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid

InChIKey

FTBQORVNHOIASH-CKYFFXLPSA-N

INCHI

1S/C12H19NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15)/t9-,10-,12-/m1/s1

SMILES isoméricas

CCC1=C[C@@H]2[C@H](C1)C[C@@]2(CC(=O)O)CN

CAS alternativo

1138245-13-2

Termos de entrada MeSH

aminomethyl)-3-ethyl-bicyclo(3.2.0)hept-3-ene-6-acetic acid;DS-5565;mirogabalin

Peso molecular

209.28

Reaxy-Rn

22179113

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22179113&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Gamma amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Gamma amino acids and derivatives
• Alternative Parents: Amino fatty acids Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Gamma amino acid or derivatives - Amino fatty acid - Fatty acyl - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Primary aliphatic amine - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aliphatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
• 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)

SLC15A2 Tchem Solute carrier family 15 member 2 (0 Activities)

Discover Target: SLC15A2

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

SLC15A1 Tchem Solute carrier family 15 member 1 (0 Activities)

Discover Target: SLC15A1

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

Propriedades químicas e físicas

• Peso molecular: 209.280 g/mol
• XLogP3: -1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 209.142 Da
• Monoisotopic Mass: 209.142 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 311.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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