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

CAS: 129425-81-6 Cat. No.: M288436 Molecular Weight: 294.32 EC Number: 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

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

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 |

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Non-nucleotide STING agonist (EC50values are 8.3 and 24 μM for human STING isoforms WT and HAQ, respectively). Exhibits antitumor activity and stimulates interferon-β secretion in tumors. Induces tumor regression with durable antitumor immunity, and syner

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504769347
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769347
• Canonical Smiles: 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)
• Isomeric SMILES: COC1=C(C=C2C(=C1)C=C(S2)C(=O)CCC(=O)O)OC
• Molecular Weight: 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
    • Class Benzothiophenes
      • Subclass 1-benzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 29.43, Max Conc. mM: 100
• Sensitivity: light sensitive
• Molecular Weight: 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

References

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:] [10.1016/j.imbio.2026.153174]