Mirogabalin (DS-5565) - Moligand™, ≥98% , Peptide transporter 1;Peptide transporter 2, CAS No.1138245-13-2, Peptide transporter 1;Peptide transporter 2

CAS: 1138245-13-2 Cat. No.: M413559 Molecular Weight: 209.28 EC Number: 195-505-7

GRADE & PURITY Moligand™, ≥98%

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 -20°C

Shipped In

Ice chest + Ice pads

Overview

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.

Specifications

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

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Peptide transporter 1;Peptide transporter 2

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504771748
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771748
• Canonical Smiles: 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
• Isomeric SMILES: CCC1=C[C@@H]2[C@H](C1)C[C@@]2(CC(=O)O)CN
• Alternate CAS: 1138245-13-2
• MeSH Entry Terms: aminomethyl)-3-ethyl-bicyclo(3.2.0)hept-3-ene-6-acetic acid;DS-5565;mirogabalin
• Molecular Weight: 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
    • 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: 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
• 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

Associated Targets(Human)

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)

Chemical and Physical Properties

• Solubility: DMSO:2mg/mL (9.56mM）；Ethanol:2mg/mL (9.56mM）；H2O:3mg/mL (14.33mM）
• Molecular Weight: 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