Compound 10 - ≥97% , CAS No.123021-85-2

CAS: 123021-85-2 Cat. No.: C347547 Formule: C₁₂H₉NO₅S Poids moléculaire: 279.27 Numéro CE: 694-425-4

QUALITÉ & PURETÉ ≥97%

Synonyms

2-[4-[(Z)-(2,4-Dioxo-5-thiazolidinylidene)methyl]phenoxyacetic acid | AKOS000287974 | BDBM50440034 | SCHEMBL6269580 | TCS 3035 | (Z)-2-(4-((2,4-Dioxothiazolidin-5-ylidene)methyl)phenoxy)acetic acid | 2-[4-[(2,4-dioxothiazolidin-5-ylidene)methyl]phenoxy]ac

Storage

Store at 2-8°C

Shipped In

Wet ice

Vue d’ensemble

Product Describtion:

Compound 10 is a GPR35 agonist that binds with higher affinity than the other known agonist, Zaprinast and Kynurenic acid .

Product Application：

GPR35 Agonist, Compound 10, may be used in GPR35-mediated cell signaling studies.

Spécifications

Synonymes

2-[4-[(Z)-(2,4-Dioxo-5-thiazolidinylidene)methyl]phenoxyacetic acid | AKOS000287974 | BDBM50440034 | SCHEMBL6269580 | TCS 3035 | (Z)-2-(4-((2,4-Dioxothiazolidin-5-ylidene)methyl)phenoxy)acetic acid | 2-[4-[(2,4-dioxothiazolidin-5-ylidene)methyl]phenoxy]ac

Spécifications et pureté

≥97%

Mécanismes biochimiques et physiologiques

GPR35 agonist Compound 10 is a GPR35 agonist the binds with higher affinity than other known agonists, such as kynurenic acid and zaprinast. Compound 10 was more potent than zaniprast (pEC50 = 5.3 vs 4.18) for recombinantly expressed human GPR35, and unli

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

AGONIST

Pureté

≥97%

Noms et identifiants

Pubchem Sid

508810396

Sourires canoniques

C1=CC(=CC=C1C=C2C(=O)NC(=O)S2)OCC(=O)O

IUPAC Name

2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid

InChIKey

WXMCOLGPDOYHNK-UITAMQMPSA-N

INCHI

1S/C12H9NO5S/c14-10(15)6-18-8-3-1-7(2-4-8)5-9-11(16)13-12(17)19-9/h1-5H,6H2,(H,14,15)(H,13,16,17)/b9-5-

Isomères SMILES

C1=CC(=CC=C1/C=C\2/C(=O)NC(=O)S2)OCC(=O)O

WGK Allemagne

3

Poids moléculaire

279.27

Reaxy-Rn

23976315

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23976315&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenoxyacetic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Thiazolidinediones Alkyl aryl ethers Dicarboximides Thiocarbamic acid derivatives Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxyacetate - Phenoxy compound - Phenol ether - Alkyl aryl ether - Thiazolidinedione - Dicarboximide - Thiazolidine - Carbonic acid derivative - Thiocarbamic acid derivative - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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

Cibles associées (humaines)

GPR35 Tchem G-protein coupled receptor 35 (1 Activities)

Discover Target: GPR35

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

GPR35 Tchem G-protein coupled receptor 35 (2643 Activities)

Discover Target: GPR35

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

Cibles associées (non humaines)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: DMSO: ≥5 mg/mL at ~60° C
• Poids moléculaire: 279.270 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 279.02 Da
• Monoisotopic Mass: 279.02 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 426.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1