Art. -Nr.: HY-178136

MyD88-IN-3

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MyD88-IN-3 is an orally active, selective MyD88 Inhibitor. MyD88-IN-3 specifically targets the TIR domain of MyD88 (K_D = 28.5 μM), thereby preventing MyD88 self-polymerization and interaction with TLRs, which suppresses the activation of MAPK and NF-κB pathways. MyD88-IN-3 demonstrates significant anti-inflammatory efficacy and effectively mitigates Acute Lung Injury (ALI) symptoms in CLP (cecal ligation and puncture) and Lipopolysaccharides (HY-D1056) (LPS)-induced ALI models. MyD88-IN-3 can be used for the study of ALI.

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Reinheit: 99.33%
Formel: C₂₄H₂₄N₆O₅S
Molecular Weight:508.55

Speicherung:

Powder -20°C, 3 years ; In solvent -80°C, 6 months , -20°C, 1 month

MyD88-IN-3 Chemical Structure

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Biologische Aktivität
- Beschreibung
- In Vitro
- Parmacokinetics
- In Vivo
Chemical Information
Lösungsmittel & Löslichkeit
- In Vitro
- In Vivo
Reinheit & Dokumentation
Verweise
Help & FAQs
Classifications
Bioz

Biologische Aktivität

Beschreibung

Alle Toll-like Receptor (TLR) Isoform-spezifische Produkte anzeigen :

Alle p38 MAPK Isoform-spezifische Produkte anzeigen :

Alle NF-κB Isoform-spezifische Produkte anzeigen :

Alle JNK Isoform-spezifische Produkte anzeigen :

In Vitro

MyD88-IN-3 (Compound 3g) (1.1-30 μM) demonstrates potent anti-inflammatory effects by significantly inhibiting IL-6 secretion in the mouse macrophage J774A.1 (IC₅₀ = 1.32 μM) and human THP-1 (IC₅₀ = 0.75 μM ) macrophages differentiated with PMA^[1].
MyD88-IN-3 (10 μM, pretreatment for 2 h, followed by co-treatment with 0.5 μg/mL LPS for 30 minutes) restores the decreased expression level of IκBα induced by LPS, significantly reduces the phosphorylation of p38, inhibits the phosphorylation of JNK, suppresses phosphorylation and nuclear translocation of p65, and inhibits LPS-induced activation of the MAPK pathway, leading to nuclear translocation of c-Jun in J774A.1 macrophage^[1].
MyD88-IN-3 (5 μM, 10 μM) can inhibit MyD88 homodimerization in J774A.1^[1].
MyD88-IN-3 (10 μM, 2 h) can inhibit the interaction between MyD88 and TLR4 in J774A.1^[1].
MyD88-IN-3 (10 μM, 4 h) improves the thermal stability of MyD88, preserving roughly 50% of MyD88 at 64 °C^[1].
MyD88-IN-3 binds efficiently to the TIR domain (K_D = 28.5 μM), while exhibiting no binding affinity for the DD domain (K_D = 1.32 M)^[1].

MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.

Western Blot Analysis^[1]

Cell Line:

J774A.1 mouse macrophages
Concentration:

Pretreatment for 2 h, followed by co-treatment with 0.5 μg/mL LPS for 30 minutes
Incubation Time:

2 h
Result:

Restored LPS-induced IκBα degradation and inhibited p38 and JNK phosphorylation.

Parmacokinetics

Species	Dose	Route	T_1/2	T_max	C_max	AUC_0-t	AUC_0-∞	V_z	CL	F
Rat	1 mg/kg	i.v.	2.005 h	0.133 h	20470.326 ng/mL	21742.905 ng·h/mL	21793.761 ng·h/mL	0.157 L/kg	0.052 L/h/kg	/
Rat	10 mg/kg	p.o.	3.974 h	3.333 h	21139.044 ng/mL	136935.065 ng·h/mL	139481.151 ng·h/mL	0.468 L/kg	0.077 L/h/kg	63 %

In Vivo

MyD88-IN-3 (500 mg/kg, 1000 mg/kg, oral gavage, once daily for 10 days) exhibits advantageous in vivo safety in SD rats^[1].
MyD88-IN-3 (20 mg/kg, Oral gavage, pretreated 6 h) mitigates sepsis-induced ALI in C57BL/6 mice^[1].
MyD88-IN-3 (20 mg/kg, Oral gavage, pretreated 30 min) Attenuated LPS-Induced ALI in C57BL/6 mice^[1].

MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.

Animal Model:

SD rats^[1]
Dosage:

500 mg/kg, 1000 mg/kg
Administration:

Oral gavage, once daily for 10 days
Result:

Induced a slight decrease in body weight in the first day, following which body weight progressively returned to levels akin to the control group, with no statistically significant differences noted.
Indicated no notable pathological alterations in the organs of mice.

Animal Model:

Male C57BL/6 mice, weighing between 18 and 22 g, after the administration of anesthesia, an abdominal incision was performed to reveal the cecum. The cecum was ligated beneath the ileocecal valve with surgical thread and subsequently punctured once with a needle. The abdominal incision was subsequently sutured closed after repositioning^[1]
Dosage:

20 mg/kg
Administration:

Oral gavage, administer 6 hours before CLP surgery
Result:

Markedly diminished the lung wet/dry weight ratio, demonstrating its effectiveness in alleviating sepsis-induced lung edema.
Obstructed this cellular influx into BALF, suggesting that MyD88-IN-3 alleviates sepsis-induced pulmonary edema.
led to a significant decrease in IL-6.
Alleviated lung tissue damage, interstitial edema, pulmonary congestion, inflammatory infiltration, and thickened alveolar septa.
Significantly diminished immune cell infiltration, thereby mitigating the inflammatory response.

Animal Model:

LPS-Induced Male C57BL/6 mice, weighing between 18 and 22 g
Dosage:

20 mg/kg
Administration:

Oral gavage, administer 30 min before LPS.
Result:

Markedly diminished the lung wet/dry weight ratio, demonstrating its effectiveness in alleviating sepsis-induced lung edema.
Significantly suppressed the increase in total protein concentration and the discharge of immune cells into BALF.
Decreased spleen weight and mitigated inflammation.
Markedly reduced IL-6 levels in both bronchoalveolar lavage fluid and serum samples.
Mitigated augmented alveolar septal thickness, pulmonary congestion, inflammatory infiltration, and lung tissue degradation.
Reduced leukocyte infiltration into the alveoli.

Chemical Information

Appearance Solid
Molecular Weight 508.55
Formel C₂₄H₂₄N₆O₅S
Color Light yellow to yellow
SMILES

O=S(C1=CC=C(N2CCN(CC3=CC=C(C#N)C=C3)CC2)C([N+]([O-])=O)=C1)(NC4=CC=C(OC)N=C4)=O
Versand

Room temperature in continental US; may vary elsewhere.

Speicherung

Powder	-20°C	3 years
In solvent	-80°C	6 months
	-20°C	1 month

Lösungsmittel & Löslichkeit

In Vitro:

DMSO : 100 mg/mL (196.64 mM; ultrasonic and warming and heat to 60°C; Hygroscopic DMSO has a significant impact on the solubility of product, please use newly opened DMSO)

View the Complete Stock Solution Preparation Table

Preparing Stock Solutions

View the Complete Stock Solution Preparation Table

Concentration Solvent Mass

1 mg

5 mg

10 mg

Concentration

Solvent

Mass

1 mM

1.9664 mL

9.8319 mL

19.6637 mL

5 mM

0.3933 mL

1.9664 mL

3.9328 mL

10 mM

0.1966 mL

0.9832 mL

1.9664 mL

Please refer to the solubility information to select the appropriate solvent. Once prepared, please aliquot and store the solution to prevent product inactivation from repeated freeze-thaw cycles.

Storage method and period of stock solution: -80°C, 6 months; -20°C, 1 month. When stored at -80°C, please use it within 6 months. When stored at -20°C, please use it within 1 month.

Molaritätsrechner

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

Mass Mass

Konzentration Konzentration

Volumen Volumen

Molecular Weight Molecular Weight

Verdünnungsrechner

Konzentration _{(Stammlösung)} × Volumen _{(Stammlösung)} = Konzentration _{(Ziellösung)} × Volumen _{(Ziellösung)}

Konzentration _{(Stammlösung)} Konzentration _{(Stammlösung)}

Volumen _{(Stammlösung)} Volumen _{(Stammlösung)}

Konzentration _{(Ziellösung)} Konzentration _{(Ziellösung)}

Volumen _{(Ziellösung)} Volumen _{(Ziellösung)}

In Vivo:

Select the appropriate dissolution method based on your experimental animal and administration route.

Stock Solution Working Solution

For the following dissolution methods, please ensure to first prepare a clear stock solution using an In Vitro approach and then sequentially add co-solvents:
To ensure reliable experimental results, the clarified stock solution can be appropriately stored based on storage conditions. As for the working solution for In Vivo experiments, it is recommended to prepare freshly and use it on the same day.
The percentages shown for the solvents indicate their volumetric ratio in the final prepared solution. If precipitation or phase separation occurs during preparation, heat and/or sonication can be used to aid dissolution.

Protocol 1

Add each solvent one by one: 10% DMSO 40% PEG300 5% Tween-80 45% Saline

Solubility: ≥ 5 mg/mL (9.83 mM); Suspended solution

This protocol yields a suspended solution of ≥ 5 mg/mL (saturation unknown). Suspended solution can be used for oral and intraperitoneal injection.

Taking 1 mL working solution as an example, add 100 μL DMSO stock solution (50.0 mg/mL) to 400 μL PEG300, and mix evenly; then add 50 μL Tween-80 and mix evenly; then add 450 μL Saline to adjust the volume to 1 mL.

Protocol 2

Add each solvent one by one: 10% DMSO 90% Corn Oil

Solubility: ≥ 5 mg/mL (9.83 mM); Clear solution

This protocol yields a clear solution of ≥ 5 mg/mL (saturation unknown). If the continuous dosing period exceeds half a month, please choose this protocol carefully.

Taking 1 mL working solution as an example, add 100 μL DMSO stock solution (50.0 mg/mL) to 900 μL Corn oil, and mix evenly.

In Vivo Dissolution Calculator

Please enter the basic information of animal experiments:

Dosage Dosage
mg/kg
Animal Weight (Per Animal) Animal Weight (Per Animal)
g
Dosing Volume (Per Animal) Dosing Volume (Per Animal)
μL
Number of Animals Number of Animals

Recommended: Prepare an additional quantity of animals to account for potential losses during experiments.

Recommended: Prepare an additional quantity of animals to account for potential losses during experiments.

Please enter your animal formula composition:

%
DMSO +

Recommended: Keep the proportion of DMSO in working solution below 2% if your animal is weak.
%
+
+
%
Tween-80 + +
%
Saline +

The co-solvents required include: DMSO, . All of co-solvents are available by MedChemExpress (MCE). , Tween 80. All of co-solvents are available by MedChemExpress (MCE).

Working solution concentration: 0.22 mg/mL

Reinheit & Dokumentation

Select Batch:

Reinheit: 99.98%

Assay: 99.98%

ee.: 99.98%

Data Sheet (278 KB)
SDS (251 KB)
- English - EN (251 KB)
- Français - FR (251 KB)
- Deutsch - DE (251 KB)
- Norwegian - NO (251 KB)
- Español - ES (251 KB)
- Swedish - SV (251 KB)
- Italian - IT (251 KB)
- Korean - KR (251 KB)
- Portuguese - PT (251 KB)
COA (2659 KB)
Elemental Analysis Report (2659 KB)
HNMR (2659 KB)
CNMR (2659 KB)
RP-HPLC (2659 KB)
NP-HPLC (2659 KB)
MS (2659 KB)
LCMS (2659 KB)
IR (2659 KB)
GC (2659 KB)
OR (2659 KB)
SDS-PAGE (2659 KB)
SEC-HPLC (2659 KB)
Other Report (2659 KB)
Handling Instructions (2659 KB)

Verweise

[1]. Chen P, et al. Discovery of MyD88-IN-3 as an Orally Bioavailable, TIR Domain Selective, and Potent MyD88 Inhibitor for the Treatment of Acute Lung Injury. J Med Chem. 2025 Sep 25;68(18):19626-19644. [Content Brief]

Help & FAQs

How should lyophilized recombinant proteins be reconstituted and stored?

1. Before opening the cap, centrifuge the vial at 13000 rpm for 20-30 seconds. This step will ensure that any lyophilized powder that may have adhered to the cap or walls is collected at the bottom of the vial, minimizing the risk of product loss.

Complete Stock Solution Preparation Table

Storage method and period of stock solution: -80°C, 6 months; -20°C, 1 month. When stored at -80°C, please use it within 6 months. When stored at -20°C, please use it within 1 month.

Optional Solvent	Concentration Solvent Mass	1 mg	5 mg	10 mg	25 mg
DMSO	1 mM	1.9664 mL	9.8319 mL	19.6638 mL	49.1594 mL
	5 mM	0.3933 mL	1.9664 mL	3.9328 mL	9.8319 mL
	10 mM	0.1966 mL	0.9832 mL	1.9664 mL	4.9159 mL
	15 mM	0.1311 mL	0.6555 mL	1.3109 mL	3.2773 mL
	20 mM	0.0983 mL	0.4916 mL	0.9832 mL	2.4580 mL
	25 mM	0.0787 mL	0.3933 mL	0.7866 mL	1.9664 mL
	30 mM	0.0655 mL	0.3277 mL	0.6555 mL	1.6386 mL
	40 mM	0.0492 mL	0.2458 mL	0.4916 mL	1.2290 mL
	50 mM	0.0393 mL	0.1966 mL	0.3933 mL	0.9832 mL
	60 mM	0.0328 mL	0.1639 mL	0.3277 mL	0.8193 mL
	80 mM	0.0246 mL	0.1229 mL	0.2458 mL	0.6145 mL
	100 mM	0.0197 mL	0.0983 mL	0.1966 mL	0.4916 mL

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MyD88-IN-3

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Alle Toll-like Receptor (TLR) Isoform-spezifische Produkte anzeigen

Alle p38 MAPK Isoform-spezifische Produkte anzeigen

Alle NF-κB Isoform-spezifische Produkte anzeigen

Alle JNK Isoform-spezifische Produkte anzeigen

Biologische Aktivität

Chemical Information

Lösungsmittel & Löslichkeit

Reinheit & Dokumentation

Verweise

Help & FAQs

Complete Stock Solution Preparation Table

MyD88-IN-3 Related Classifications

HY-178136 Related Classifications