TCS 5861528 - Moligand™, ≥98%(HPLC) , Gating inhibitor of TRPA1, CAS No.332117-28-9, Gating inhibitor of TRPA1

CAS: 332117-28-9 Cat. No.: T287267 Fórmula: C₁₉H₂₃N₅O₃ Peso molecular: 369.42 PubChem CID: 2873523

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-[4-(1-methylpropyl)phenyl]acetamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

product description：

Chembridge-5861528 (TCS 5861528) is a blocker of TRPA1 channel that antagonizes AITC- and 4-HNE-evoked calcium influx with IC50 of 14.3 μM and 18.7 μM, respectively.

Specifications

Sinónimos

2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-[4-(1-methylpropyl)phenyl]acetamide

Especificações e pureza

Moligand™, ≥98%(HPLC)

Mecanismos bioquímicos e fisiológicos

TRPA1 channel blocker that antagonizes AITC- and 4-HNE-evoked calcium influx (IC50values are 14.3 and 18.7μM respectively). Attenuates diabetic hypersensitivity in anin vivorat model.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

GATING INHIBITOR

Mecanismo de ação

Gating inhibitor of TRPA1

Pureza

≥98%(HPLC)

Nomes e identificadores

Pubchem Sid

504762240

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504762240

Sorrisos canónicos

CCC(C)C1=CC=C(C=C1)NC(=O)CN2C=NC3=C2C(=O)N(C(=O)N3C)C

IUPAC Name

N-(4-butan-2-ylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

InChIKey

ZUTUWJYMCADJHD-UHFFFAOYSA-N

INCHI

1S/C19H23N5O3/c1-5-12(2)13-6-8-14(9-7-13)21-15(25)10-24-11-20-17-16(24)18(26)23(4)19(27)22(17)3/h6-9,11-12H,5,10H2,1-4H3,(H,21,25)

SMILES isoméricas

CCC(C)C1=CC=C(C=C1)NC(=O)CN2C=NC3=C2C(=O)N(C(=O)N3C)C

PubChem CID

2873523

Peso molecular

369.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Xanthines
• Alternative Parents: 6-oxopurines Alkaloids and derivatives Anilides Phenylpropanes N-arylamides Pyrimidones N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Lactams Secondary carboxylic acid amides Ureas Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Phenylpropane - Anilide - Alkaloid or derivatives - N-arylamide - Pyrimidone - Benzenoid - Monocyclic benzene moiety - N-substituted imidazole - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Azole - Imidazole - Carboxamide group - Urea - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
• 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

Alvos associados (humanos)

TRPA1 Tclin Transient receptor potential cation channel subfamily A member 1 (1 Activities)

Discover Target: TRPA1

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

Alvos associados (não humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Trpa1 Transient receptor potential cation channel subfamily A member 1 (1003 Activities)

Discover Target: Trpa1

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solvent:DMSO, Max Conc. mg/mL: 36.94, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 3.69, Max Conc. mM: 10
• Peso molecular: 369.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 369.18 Da
• Monoisotopic Mass: 369.18 Da
• Topological Polar Surface Area: 87.500 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 590.000
• 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

Perguntas frequentes

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 332117-28-9, the molecular formula is C19H23N5O3, and the molecular weight is 369.42 g/mol. InChIKey ZUTUWJYMCADJHD-UHFFFAOYSA-N.

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.