GRADE & PURITY ≥98%(HPLC)

Synonyms

Talabostat mesylate | Talabostat mesilate | Val-boroPro | HY-13233A | SY013378 | Talabostat mesylate; Val-boroPro; PT100 | Talabostatmesylate | AB17749 | EX-A2166 | ((2R)-1-((2S)-2-amino-3-methylbutanoyl)pyrrolidin-2-yl)boronic acid methanesulfonate | SMR

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Talabostat mesylate | Talabostat mesilate | Val-boroPro | HY-13233A | SY013378 | Talabostat mesylate; Val-boroPro; PT100 | Talabostatmesylate | AB17749 | EX-A2166 | ((2R)-1-((2S)-2-amino-3-methylbutanoyl)pyrrolidin-2-yl)boronic acid methanesulfonate | SMR

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Cell permeable: yes Secondary Target QPP, PEP and FAP Primary Target DPP-IV, DPP8 and DPP9 Reversible: yes Target IC50: 15 nM for DPP-II

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.

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504766514
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766514
• Canonical Smiles: B(C1CCCN1C(=O)C(C(C)C)N)(O)O.CS(=O)(=O)O
• IUPAC Name: [(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid;methanesulfonic acid
• InChIKey: OXYYOEIGQRXGPI-WSZWBAFRSA-N
• INCHI: 1S/C9H19BN2O3.CH4O3S/c1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15;1-5(2,3)4/h6-8,14-15H,3-5,11H2,1-2H3;1H3,(H,2,3,4)/t7-,8-;/m0./s1
• Isomeric SMILES: B([C@@H]1CCCN1C(=O)[C@H](C(C)C)N)(O)O.CS(=O)(=O)O
• Alternate CAS: 149682-77-9
• PubChem CID: 11522448
• Molecular Weight: 310.18

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 Alpha amino acids and derivatives
            • Level7 Valine 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 - Alpha amino acids and derivatives
• Direct Parent: Valine and derivatives
• Alternative Parents: Alpha amino acid amides N-acylpyrrolidines Tertiary carboxylic acid amides Sulfonyls Organosulfonic acids Methanesulfonates Alkanesulfonic acids Boronic acids Organic metalloid salts Azacyclic compounds Organic oxides Monoalkylboranes Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Valine or derivatives - Alpha-amino acid amide - N-acylpyrrolidine - Methanesulfonate - Pyrrolidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Alkanesulfonic acid - Tertiary carboxylic acid amide - Sulfonyl - Organosulfonic acid - Boronic acid derivative - Boronic acid - Carboxamide group - Azacycle - Organic metalloid salt - Organoheterocyclic compound - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Hydrocarbon derivative - Primary aliphatic amine - Organic oxide - Alkylborane - Carbonyl group - Monoalkylborane - Organic oxygen compound - Organic nitrogen compound - Amine - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: 31.02, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 31.02, Max Conc. mM: 100
• Molecular Weight: 310.180 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 310.137 Da
• Monoisotopic Mass: 310.137 Da
• Topological Polar Surface Area: 150.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 328.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

References

1. Wang Hao-yu, Lin Xi, Huang Guan-gen, Zhou Rong, Lei Shu-yue, Ren Jing, Zhang Kai-rong, Feng Chun-lan, Wu Yan-wei, Tang Wei.  (2023)  Atranorin inhibits NLRP3 inflammasome activation by targeting ASC and protects NLRP3 inflammasome-driven diseases.  ACTA PHARMACOLOGICA SINICA,      [PMID:36964308] [10.1038/s41401-023-01054-1]