JT010 - Moligand™, ≥98%(HPLC) , Activator of TRPA1, CAS No.917562-33-5, Activator of TRPA1

CAS: 917562-33-5 Cat. No.: J288931 Molecular Weight: 354.85

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

E87822 | EX-A6706 | GTPL10275 | AKOS000745864 | DTXSID401336571 | MS-25543 | JT010 | JT-010 | CID 18524489 | 2-Chloro-N-(4-(4-methoxyphenyl)thiazol-2-yl)-N-(3-methoxypropyl)acetamide | 2-Chloro-N-(4-(4-methoxyphenyl)thiazol-2-yl)-N-(3-methoxypropyl)-aceta

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

E87822 | EX-A6706 | GTPL10275 | AKOS000745864 | DTXSID401336571 | MS-25543 | JT010 | JT-010 | CID 18524489 | 2-Chloro-N-(4-(4-methoxyphenyl)thiazol-2-yl)-N-(3-methoxypropyl)acetamide | 2-Chloro-N-(4-(4-methoxyphenyl)thiazol-2-yl)-N-(3-methoxypropyl)-aceta

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent and selective TRPA1 channel activator (EC50= 0.65 nM); activates the TRPA1 channel by covalently and site-selectively binding to Cys621. Exhibits selectivity for TRPA1 over TRPV1, TRPV3, TRPV4, TRPM2, TRPM8, and TRPC5 channels (EC50values are >1 μM

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

ACTIVATOR

Mechanism of action

Activator of TRPA1

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488199629
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488199629
• Canonical Smiles: COCCCN(C1=NC(=CS1)C2=CC=C(C=C2)OC)C(=O)CCl
• IUPAC Name: 2-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)acetamide
• InChIKey: KZMAWJRXKGLWGS-UHFFFAOYSA-N
• INCHI: 1S/C16H19ClN2O3S/c1-21-9-3-8-19(15(20)10-17)16-18-14(11-23-16)12-4-6-13(22-2)7-5-12/h4-7,11H,3,8-10H2,1-2H3
• Isomeric SMILES: COCCCN(C1=NC(=CS1)C2=CC=C(C=C2)OC)C(=O)CCl
• Molecular Weight: 354.85
• Reaxy-Rn: 29060208
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29060208&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes 2,4-disubstituted thiazoles Alkyl aryl ethers Tertiary carboxylic acid amides Chloroacetamides Heteroaromatic compounds Azacyclic compounds Dialkyl ethers Hydrocarbon derivatives Organic oxides Carbonyl compounds Organochlorides Alkyl chlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - 2,4-disubstituted 1,3-thiazole - Alkyl aryl ether - Monocyclic benzene moiety - Azole - Chloroacetamide - Tertiary carboxylic acid amide - Thiazole - Heteroaromatic compound - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Dialkyl ether - Ether - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Alkyl halide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Alkyl chloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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)

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)

HepG2 (196354 Activities)

Explore this target

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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 35.48, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 17.74, Max Conc. mM: 50
• Molecular Weight: 354.900 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 354.08 Da
• Monoisotopic Mass: 354.08 Da
• Topological Polar Surface Area: 79.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 367.000
• 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