STING agonist-3 - ≥99% , CAS No.2138299-29-1

CAS: 2138299-29-1 Cat. No.: S649178 Formula: C₃₇H₄₂N₁₂O₆ Molecular Weight: 750.81 PubChem CID: 131986567

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

STING agonist-3, extracted from patent WO2017175147A1 (example 10), is a selective and non-nucleotide small-molecule STING agonist with a pEC 50 and pIC 50 of 7.5 and 9.5, respectively. STING agonist-3 has durable anti-tumor effect and tremendous potential to improve treatment of cancer.

In Vitro

STING agonist-3 exhibits a pEC 50 value of 7.5 in activation of STING in cells, this assay is determined using a luciferase reporter assay in human embryonic kidney cells (HEK293T) co-transfected with plasmids expressing STING and the enzyme firefly luciferase driven by the interferon stimulated response element promoter. ?\nSTING agonist-3 exhibits a pIC 50 value of 9.5 in FRET assay. This is a competition binding assay which aims to determine the binding potency of molecules to the C-terminal Domain (CTD) of human STING. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Specifications

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

STING agonist-3, extracted from patent WO2017175147A1 (example 10), is a selective and non-nucleotide small-molecule STING agonist with a pEC 50 and pIC 50 of 7.5 and 9.5, respectively. STING agonist-3 has durable anti-tumor effect and tremendous potentia

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.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCN1C(=CC(=N1)C)C(=O)NC2=NC3=C(N2CC=CCN4C5=C(C=C(C=C5OCCCO)C(=O)N)N=C4NC(=O)C6=CC(=NN6CC)C)C=CC(=C3)C(=O)N
• IUPAC Name: 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide
• InChIKey: VHCDRDBBENBVEK-BQYQJAHWSA-N
• INCHI: 1S/C37H42N12O6/c1-5-48-28(16-21(3)44-48)34(53)42-36-40-25-18-23(32(38)51)10-11-27(25)46(36)12-7-8-13-47-31-26(19-24(33(39)52)20-30(31)55-15-9-14-50)41-37(47)43-35(54)29-17-22(4)45-49(29)6-2/h7-8,10-11,16-20,50H,5-6,9,12-15H2,1-4H3,(H2,38,51)(H2,39,52)(H,40,42,53)(H,41,43,54)/b8-7+
• PubChem CID: 131986567
• Molecular Weight: 750.81

Chemical and Physical Properties

• Solubility: DMSO : 41.67 mg/mL (55.50 mM; Need ultrasonic)
• Molecular Weight: 750.800 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 16
• Exact Mass: 750.335 Da
• Monoisotopic Mass: 750.335 Da
• Topological Polar Surface Area: 245.000 Ų
• Heavy Atom Count: 55
• Formal Charge: 0
• Complexity: 1390.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 2138299-29-1, the molecular formula is C37H42N12O6, and the molecular weight is 750.81 g/mol. InChIKey VHCDRDBBENBVEK-BQYQJAHWSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.