MSPG , CAS No.169209-64-7

CAS: 169209-64-7 Cat. No.: M288216 Peso molecular: 245.25

Synonyms

FT-0763343 | NCGC00024827-02 | BDBM85015 | AKOS024458669 | DTXSID70398269 | (+/-)-alpha-Methyl-(4-sulfonophenyl)glycine | HY-101242 | SR-01000597427 | SR-01000597427-1 | NSC_3964410 | A-Methyl-(4-sulfonophenyl)glycine | 2-amino-2-(4-sulfophenyl)propanoic

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

FT-0763343 | NCGC00024827-02 | BDBM85015 | AKOS024458669 | DTXSID70398269 | (+/-)-alpha-Methyl-(4-sulfonophenyl)glycine | HY-101242 | SR-01000597427 | SR-01000597427-1 | NSC_3964410 | A-Methyl-(4-sulfonophenyl)glycine | 2-amino-2-(4-sulfophenyl)propanoic

Mecanismos bioquímicos y fisiológicos

Relatively non-selective antagonist of presynaptic mGlu receptors in neonatal rat spinal cord and adult rat cerebrocortical mGlu receptors.

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC(C1=CC=C(C=C1)S(=O)(=O)O)(C(=O)O)N
• IUPAC Name: 2-amino-2-(4-sulfophenyl)propanoic acid
• InChIKey: MVDSFPIEJILRME-UHFFFAOYSA-N
• INCHI: 1S/C9H11NO5S/c1-9(10,8(11)12)6-2-4-7(5-3-6)16(13,14)15/h2-5H,10H2,1H3,(H,11,12)(H,13,14,15)
• Isómeros SMILES: CC(C1=CC=C(C=C1)S(=O)(=O)O)(C(=O)O)N
• Peso molecular: 245.25
• Reaxy-Rn: 8412360
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8412360&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acids
• Alternative Parents: Benzenesulfonic acids and derivatives Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Aralkylamines Sulfonyls Organosulfonic acids Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Amino acid - Monocarboxylic acid or derivatives - Carboxylic acid - Amine - Organic nitrogen compound - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
• 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

Objetivos asociados (humanos)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:1eq. NaOH, Max Conc. mg/mL: None, Max Conc. mM: 100
• Peso molecular: 245.250 g/mol
• XLogP3: -2.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 245.036 Da
• Monoisotopic Mass: 245.036 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 366.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1