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

CAS: 123021-85-2 Cat. No.: C347547 분자식: C₁₂H₉NO₅S 분자량: 279.27 EC 번호: 694-425-4

등급 & 순도 ≥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

개요

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.

사양

동의어

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

사양 및 순도

≥97%

생화학 및 생리적 메커니즘

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

보관 조건

Store at 2-8°C

배송

Wet ice

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작업 유형

AGONIST

순수함

≥97%

이름과 식별자

Pubchem Sid

508810396

정식 스마일

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-

이성체 SMILES

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

WGK 독일

3

분자량

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
    • 분류 Benzene and substituted derivatives
      • Subclass Phenoxyacetic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

관련 대상(인간)

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

관련 대상(비인간)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO: ≥5 mg/mL at ~60° C
• 분자량: 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