MSA 2 - Moligand™,≥98%(HPLC) , CAS No.129425-81-6

CAS: 129425-81-6 Cat. No.: M288436 Summenformel: C₁₄H₁₄O₅S Molekulargewicht: 294.32 EG-Nummer: 859-826-2

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

4-(5,6-dimethoxybenzo[b]thiophen-2-yl)-4- oxobutanoic acid | E75421 | BS-46613 | MSA2 | MSA-2 | NSC828583 | NSC-828583 | 4-(5,6-dimethoxy-benzo[b]thien-2-yl)-4-oxo-butanoic acid | A937166 | s9681 | APCLRHPWFCQIMG-UHFFFAOYSA-N | SCHEMBL9208326 | EX-A4363 |

Storage

Lagerung bei -20°C

Shipped In

Eistruhe + Eispads

Specifications

Synonyme

4-(5,6-dimethoxybenzo[b]thiophen-2-yl)-4- oxobutanoic acid | E75421 | BS-46613 | MSA2 | MSA-2 | NSC828583 | NSC-828583 | 4-(5,6-dimethoxy-benzo[b]thien-2-yl)-4-oxo-butanoic acid | A937166 | s9681 | APCLRHPWFCQIMG-UHFFFAOYSA-N | SCHEMBL9208326 | EX-A4363 |

Spezifikationen & Reinheit

Moligand™,≥98%(HPLC)

Biochemische und physiologische Mechanismen

Nichtnukleotider STING-Agonist (EC50-Werte sind 8,3 und 24 μM für die menschlichen STING-Isoformen WT bzw. HAQ). Zeigt Antitumor-Aktivität und stimuliert die Interferon-β-Sekretion in Tumoren. Verursacht eine Tumorregression mit dauerhafter Antitumor-Immu

Storage

Lagerung bei -20°C

Verschickt in

Eistruhe + Eispads

Note

Moligand™

Reinheit

≥98%(HPLC)

Namen und Kennungen

• Pubchem Sid: 504769347
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769347
• Kanonisches Lächeln: COC1=C(C=C2C(=C1)C=C(S2)C(=O)CCC(=O)O)OC
• IUPAC Name: 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
• InChIKey: APCLRHPWFCQIMG-UHFFFAOYSA-N
• INCHI: 1S/C14H14O5S/c1-18-10-5-8-6-13(9(15)3-4-14(16)17)20-12(8)7-11(10)19-2/h5-7H,3-4H2,1-2H3,(H,16,17)
• Isomere SMILES: COC1=C(C=C2C(=C1)C=C(S2)C(=O)CCC(=O)O)OC
• Molekulargewicht: 294.32
• Reaxy-Rn: 13644108
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13644108&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzothiophenes
      • Subclass 1-benzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzothiophenes
• Subclass: 1-benzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiophenes
• Alternative Parents: Gamma-keto acids and derivatives Aryl alkyl ketones Anisoles 2,3,5-trisubstituted thiophenes Alkyl aryl ethers Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - Anisole - Gamma-keto acid - Aryl alkyl ketone - Aryl ketone - 2,3,5-trisubstituted thiophene - Phenol ether - Alkyl aryl ether - Benzenoid - Keto acid - Heteroaromatic compound - Thiophene - Ketone - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
• 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

Zugehörige Ziele (menschlich)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

Zugehörige Ziele (nicht menschlich)

4T1 (1737 Activities)

Explore this target

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

CT26 (928 Activities)

Explore this target

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solvent:DMSO, Max Conc. mg/mL: 29.43, Max Conc. mM: 100
• Empfindlichkeit: light sensitive
• Molekulargewicht: 294.320 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 294.056 Da
• Monoisotopic Mass: 294.056 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 373.000
• 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

Referenzen

1. Huajing Yang, Rui Li, Shiyang Jin, Yuhang Tian, Chunyue Wang, Yucao Sun, Zhifei Dai, Wen Cheng.  (2025)  Targeted Nanosensitizer-Augmented Sono-Immunotherapy with STING Agonist to Remodel the Immune Microenvironment in Hepatocellular Carcinoma.  Acta Biomaterialia,      [PMID:40349900] [10.1016/j.actbio.2025.05.029]

2. Yingying Yang, Yuanqiu Zhong, Fanghua Liu, Shougang Liu, Yongfeng Chen.  (2026)  PTPN2 alleviates psoriasis by targeting the STING-STAT3 axis and restoring autophagy: in vitro and in vivo evidence.  IMMUNOBIOLOGY,      [PMID:41895215] [10.1016/j.imbio.2026.153174]

3. Minglu Tang, Chenwei Jiang, Mingmei Guo, Qi Chen, Qi Shang, Lin Xiong, Wen Zhang, Liang Dong, Qi Yue, Xihui Gao, Feihu Wang.  (2026)  Supramolecular STING-Hydrogel Spatiotemporally Boosts Tumor-Derived Extracellular Vesicle-Based Personalized Vaccine for Enhanced Cancer Immunotherapy.  ADVANCED MATERIALS,      [PMID:42470311] [10.1002/adma.74204]