CS 2100 - ≥97%(HPLC) , CAS No.913827-99-3

CAS: 913827-99-3 Cat. No.: C288870 분자식: C₂₅H₂₃N₃O₄S 분자량: 461.53

GRADE & PURITY ≥97%(HPLC)

Synonyms

1-[[4-Ethyl-5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-thienyl]methyl]-3-azetidinecarboxylic acid

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

동의어

1-[[4-Ethyl-5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-thienyl]methyl]-3-azetidinecarboxylic acid

사양 및 순도

≥97%(HPLC)

생화학 및 생리적 메커니즘

Sphingosine-1-phosphate receptor 1 (S1P1) agonist (EC50= 4.0 nM). Exhibits 5000-fold selectivity for human S1P1over S1P3. Displays efficacy in a rat adjuvant-induced arthritis model.

보관 조건

Store at 2-8°C

배송

Wet ice

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작업 유형

AGONIST

순수함

≥97%(HPLC)

이름과 식별자

• 정식 스마일: CCC1=C(SC(=C1)CN2CC(C2)C(=O)O)C3=NOC(=N3)C4=CC=C(C=C4)OC5=CC=CC=C5
• IUPAC Name: 1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
• InChIKey: DWVJASHDNJMDNH-UHFFFAOYSA-N
• INCHI: 1S/C25H23N3O4S/c1-2-16-12-21(15-28-13-18(14-28)25(29)30)33-22(16)23-26-24(32-27-23)17-8-10-20(11-9-17)31-19-6-4-3-5-7-19/h3-12,18H,2,13-15H2,1H3,(H,29,30)
• 이성체 SMILES: CCC1=C(SC(=C1)CN2CC(C2)C(=O)O)C3=NOC(=N3)C4=CC=C(C=C4)OC5=CC=CC=C5
• 분자량: 461.53
• Reaxy-Rn: 11936342
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11936342&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Phenyloxadiazoles Diarylethers 2,3,5-trisubstituted thiophenes Phenoxy compounds Phenol ethers Aralkylamines Azetidinecarboxylic acids Heteroaromatic compounds Trialkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Oxacyclic compounds Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylether - Phenyl-1,2,4-oxadiazole - Diaryl ether - Phenoxy compound - Phenol ether - 2,3,5-trisubstituted thiophene - Azetidinecarboxylic acid - Aralkylamine - 1,2,4-oxadiazole - Azole - Oxadiazole - Heteroaromatic compound - Thiophene - Amino acid or derivatives - Azetidine - Amino acid - Tertiary amine - Tertiary aliphatic amine - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Amine - Organic oxygen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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)

S1PR5 Tclin Sphingosine 1-phosphate receptor 5 (1 Activities)

Discover Target: S1PR5

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

S1PR4 Tclin Sphingosine 1-phosphate receptor 4 (1 Activities)

Discover Target: S1PR4

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

S1PR1 Tclin Sphingosine 1-phosphate receptor 1 (3 Activities)

Discover Target: S1PR1

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

S1PR4 Tclin Sphingosine 1-phosphate receptor Edg-6 (1041 Activities)

Discover Target: S1PR4

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

S1PR3 Tclin Sphingosine 1-phosphate receptor Edg-3 (2543 Activities)

Discover Target: S1PR3

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

S1PR1 Tclin Sphingosine 1-phosphate receptor Edg-1 (5806 Activities)

Discover Target: S1PR1

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

S1PR5 Tclin Sphingosine 1-phosphate receptor Edg-8 (813 Activities)

Discover Target: S1PR5

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

관련 대상(비인간)

Mus musculus (284745 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Rhesus monkey (3147 Activities)

Explore this target

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 2.31, Max Conc. mM: 5 with gentle warming
• 분자량: 461.500 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 461.141 Da
• Monoisotopic Mass: 461.141 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 650.000
• 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

참고 문헌

1. Xiaowei Su, Yunfei Chi, Tian Liu, Haoyi Xun, Yushou Wu, Xiangyu Liu, Jinguang Zheng, Fangchao Hu, Shaofang Han, Hongjie Duan, Jiake Chai.  (2024)  Black Phosphorus Nanosheets-Based Hydrogel for Efficient Bacterial Inhibition and Accelerating Wound Healing.  ACS Applied Materials & Interfaces,      [PMID:39046193] [10.1021/acsami.4c06075]