GNE 9278 - ≥98%(HPLC) , CAS No.901230-11-3

CAS: 901230-11-3 Cat. No.: G288710 Molecular Weight: 429.54

GRADE & PURITY ≥98%(HPLC)

Synonyms

4-Cyclohexyl-N-(7-hydroxy-5-methyl-2-propyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

4-Cyclohexyl-N-(7-hydroxy-5-methyl-2-propyl[1, 2, 4]triazolo[1, 5-a]pyrimidin-6-yl)benzenesulfonamide

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Positive allosteric modulator of NMDA receptors. Potentiates NMDA receptors containing GluN2A, 2B, 2C and 2D subunits (EC50values are 0.74, 3.07, 0.47 and 0.32 μM in a Ca2+influx assay, respectively). Binds within the transmembrane domain and displays pre

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CCCC1=NC2=NC(=C(C(=O)N2N1)NS(=O)(=O)C3=CC=C(C=C3)C4CCCCC4)C
• IUPAC Name: 4-cyclohexyl-N-(5-methyl-7-oxo-2-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide
• InChIKey: OKXCVUICUUOADN-UHFFFAOYSA-N
• INCHI: 1S/C21H27N5O3S/c1-3-7-18-23-21-22-14(2)19(20(27)26(21)24-18)25-30(28,29)17-12-10-16(11-13-17)15-8-5-4-6-9-15/h10-13,15,25H,3-9H2,1-2H3,(H,22,23,24)
• Isomeric SMILES: CCCC1=NC2=NC(=C(C(=O)N2N1)NS(=O)(=O)C3=CC=C(C=C3)C4CCCCC4)C
• Molecular Weight: 429.54
• Reaxy-Rn: 34506529
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=34506529&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Triazolopyrimidines Benzenesulfonyl compounds Pyrimidones Organosulfonamides Triazoles Heteroaromatic compounds Aminosulfonyl compounds Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Triazolopyrimidine - Pyrimidone - Pyrimidine - Organosulfonic acid amide - Azole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Aminosulfonyl compound - 1,2,4-triazole - Triazole - Sulfonyl - Organosulfonic acid or derivatives - Lactam - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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 (1 Activities)

Discover Target: GRIN2A

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: 42.95, Max Conc. mM: 100
• Molecular Weight: 429.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 429.183 Da
• Monoisotopic Mass: 429.183 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 873.000
• 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