DQP 1105 - Moligand™, ≥97%(HPLC) , Allosteric modulator of GluN2B;Allosteric modulator of GluN2C;Allosteric modulator of GluN2D, CAS No.380560-89-4, Allosteric modulator of GluN2B;Allosteric modulator of GluN2C;Allosteric modulator of GluN2D

CAS: 380560-89-4 Cat. No.: D288390 Molecular Weight: 558.42

GRADE & PURITY Moligand™, ≥97%(HPLC)

Synonyms

CCG-268391 | methyl tosyl-L-argininate hydrochloride | T0330 | N2-[(4-Methylphenyl)sulfonyl]-L-arginine methyl ester hydrochloride | D92326 | N-a-Tosyl-L-arginine methyl ester HCl | (S)-Methyl 5-guanidino-2-(4-methylphenylsulfonamido)pentanoate hydrochlor

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

CCG-268391 | methyl tosyl-L-argininate hydrochloride | T0330 | N2-[(4-Methylphenyl)sulfonyl]-L-arginine methyl ester hydrochloride | D92326 | N-a-Tosyl-L-arginine methyl ester HCl | (S)-Methyl 5-guanidino-2-(4-methylphenylsulfonamido)pentanoate hydrochlor

Specifications & Purity

Moligand™, ≥97%(HPLC)

Biochemical and Physiological Mechanisms

Noncompetitive NMDA receptor antagonist; displays over 50-fold selectivity for GluN2D- and GluN2C-containing receptors over GluN2B-, GluK2-, GluA1- and GluN2A-containing receptors (IC50values are 2.7, 8.5, 121, 153, 198 and 206μM, respectively). Reduces f

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

ALLOSTERIC MODULATOR

Mechanism of action

Allosteric modulator of GluN2B;Allosteric modulator of GluN2C;Allosteric modulator of GluN2D

Purity

≥97%(HPLC)

Names and Identifiers

• Canonical Smiles: O=C2C(C4=NN(C(CCC(O)=O)=O)C(C5=CC=C(Br)C=C5)C4)=C(C3=CC=CC=C3)C1=CC(C)=CC=C1N2
• InChIKey: JIQFFACVQXXHMY-YDALLXLXSA-N
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)OC.Cl
• Molecular Weight: 558.42
• Reaxy-Rn: 20560176
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20560176&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 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• 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: Alpha amino acid esters
• Alternative Parents: P-toluenesulfonamides Benzenesulfonamides Benzenesulfonyl compounds Fatty acid esters Organosulfonamides Aminosulfonyl compounds Methyl esters Guanidines Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboximidamides Hydrocarbon derivatives Carbonyl compounds Hydrochlorides Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid ester - P-toluenesulfonamide - Benzenesulfonamide - Tosyl compound - Benzenesulfonyl group - Fatty acid ester - Toluene - Monocyclic benzene moiety - Organosulfonic acid amide - Benzenoid - Fatty acyl - Methyl ester - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid ester - Guanidine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Monocarboxylic acid or derivatives - Hydrochloride - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Organopnictogen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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)

GRIN2B Tclin Glutamate receptor ionotropic, NMDA 2B (1 Activities)

Discover Target: GRIN2B

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

GRIN2C Tclin Glutamate receptor ionotropic, NMDA 2C (1 Activities)

Discover Target: GRIN2C

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

GRIN2D Tclin Glutamate receptor ionotropic, NMDA 2D (1 Activities)

Discover Target: GRIN2D

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

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 55.84, Max Conc. mM: 100
• Molecular Weight: 378.900 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 378.113 Da
• Monoisotopic Mass: 378.113 Da
• Topological Polar Surface Area: 145.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 503.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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