TCN 213 - Moligand™, ≥98% , Allosteric modulator of GluN2A, CAS No.556803-08-8, Allosteric modulator of GluN2A

CAS: 556803-08-8 Cat. No.: T286921 Molecular Weight: 376.54 PubChem CID: 2608149

GRADE & PURITY Moligand™, ≥98%

Synonyms

N-(Cyclohexylmethyl)-2-[(5-[(phenylmethyl)amino]-1,3,4-thiadiazol-2-yl}thio]acetamide | 2-((5-(benzylamino)-1,3,4-thiadiazol-2-yl)thio)-N-(cyclohexylmethyl)acetamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

N-(Cyclohexylmethyl)-2-[(5-[(phenylmethyl)amino]-1, 3, 4-thiadiazol-2-yl}thio]acetamide | 2-((5-(benzylamino)-1, 3, 4-thiadiazol-2-yl)thio)-N-(cyclohexylmethyl)acetamide

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

NMDA receptor antagonists are selective for receptor-containing GluN1/GluN2B (formally NR1/NR2B), and selective for GluN1/GluN2A (formally NR1/NR2A) (pIC50 = 5.4).

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 GluN2A

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504760776
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760776
• Canonical Smiles: C1CCC(CC1)CNC(=O)CSC2=NN=C(S2)NCC3=CC=CC=C3
• IUPAC Name: 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide
• InChIKey: XBAZPYFIYYCZBO-UHFFFAOYSA-N
• INCHI: 1S/C18H24N4OS2/c23-16(19-11-14-7-3-1-4-8-14)13-24-18-22-21-17(25-18)20-12-15-9-5-2-6-10-15/h2,5-6,9-10,14H,1,3-4,7-8,11-13H2,(H,19,23)(H,20,21)
• Isomeric SMILES: C1CCC(CC1)CNC(=O)CSC2=NN=C(S2)NCC3=CC=CC=C3
• PubChem CID: 2608149
• MeSH Entry Terms: N-(cyclohexylmethyl)-2-((5-((phenylmethyl)amino)-1,3,4-thiadiazol-2-yl)thio)acetamide;TCN 213
• Molecular Weight: 376.54

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Benzylamines Secondary alkylarylamines Alkylarylthioethers 2-amino-5-substituted-1,3,4-thiadiazoles Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Benzylamine - 2-amino-5-substituted-1,3,4-thiadiazole - Secondary aliphatic/aromatic amine - Alkylarylthioether - 2-amino-1,3,4-thiadiazole - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Thiadiazole - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Secondary amine - Sulfenyl compound - Organic nitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
• 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)

GRIN2A Tclin Glutamate receptor ionotropic, NMDA 2A (0 Activities)

Discover Target: GRIN2A

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: 28.24, Max Conc. mM: 75; Solvent:ethanol, Max Conc. mg/mL: 3.77, Max Conc. mM: 10
• Molecular Weight: 376.500 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 376.139 Da
• Monoisotopic Mass: 376.139 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 401.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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