Mirogabalin besylate - ≥99% , Voltage-gated calcium channel alpha2/delta subunit 2 modulator, CAS No.1138245-21-2, Voltage-gated calcium channel alpha2/delta subunit 2 modulator

CAS: 1138245-21-2 Cat. No.: M650071 Molecular Weight: 367.46 EC Number: 983-325-9 PubChem CID: 81689826

GRADE & PURITY ≥99%

Synonyms

Mirogabalin besylate | A901402 | Mirogabalin besilate [WHO-DD] | Mirogabalin Besylate (USAN) | AC-30336 | 01F4FRP8YL | 2-[(1R,5S,6S)-6-(aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetic acid; benzenesulfonic acid | EX-A2817 | DS 5565 besylate

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Mirogabalin besylate is a selective ligand for the α2δ subunit of voltage-gated calcium channels, with Kds of 13.5 nM, 22.7 nM, 27 nM, and 47.6 nM for human α2δ-1, human α2δ-2, rat α2δ-1, and rat α2δ-2, respectively.

Specifications

Synonyms

Mirogabalin besylate | A901402 | Mirogabalin besilate [WHO-DD] | Mirogabalin Besylate (USAN) | AC-30336 | 01F4FRP8YL | 2-[(1R, 5S, 6S)-6-(aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetic acid; benzenesulfonic acid | EX-A2817 | DS 5565 besylate

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Mirogabalin besylate is a selective and orally available ligand for the α2δ subunit of voltage-gated calcium channels , with K d s of 13.5 nM, 22.7 nM, 27 nM, and 47.6 nM for human α2δ-1, human α2δ-2, rat α2δ-1, and rat α2δ-2, respectively.

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

MODULATOR

Mechanism of action

Voltage-gated calcium channel alpha2/delta subunit 2 modulator

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCC1=C[C@@H]2[C@H](C1)C[C@@]2(CC(=O)O)CN.C1=CC=C(C=C1)S(=O)(=O)O
• IUPAC Name: 2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid;benzenesulfonic acid
• InChIKey: OKJXJRVWXYRSAN-TXULWXBWSA-N
• INCHI: 1S/C12H19NO2.C6H6O3S/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8;7-10(8,9)6-4-2-1-3-5-6/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15);1-5H,(H,7,8,9)/t9-,10-,12-;/m1./s1
• Isomeric SMILES: CCC1=C[C@@H]2[C@H](C1)C[C@@]2(CC(=O)O)CN.C1=CC=C(C=C1)S(=O)(=O)O
• PubChem CID: 81689826
• Molecular Weight: 367.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class 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
• Class: 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: Benzenesulfonic acids and derivatives Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Amino fatty acids Sulfonyls Organosulfonic acids Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Gamma amino acid or derivatives - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Amino fatty acid - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Primary aliphatic amine - Organic oxide - Primary amine - Carbonyl group - Amine - Organic oxygen compound - Hydrocarbon derivative - Aromatic homopolycyclic compound
• Description: 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 125 mg/mL (340.17 mM; Need ultrasonic)
• Sensitivity: Moisture sensitive
• Molecular Weight: 367.500 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 367.145 Da
• Monoisotopic Mass: 367.145 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 494.000
• 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: 2

XLogP3