Art. -Nr.: HY-175636

ITGB3-IN-1

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ITGB3-IN-1 is an orally active integrin subunit beta 3 ITGB3 inhibitor with a K_d of 7.26 μM. ITGB3-IN-1 exhibits potent anti-orthopoxvirus effects with an EC₅₀ for vaccinia virus (VACV) of 1.82 μM. ITGB3-IN-1 inhibits hERG with an IC₅₀ of 1.13 μM. ITGB3-IN-1 can be used for the study of orthopoxvirus.

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Reinheit: 98.69%
CAS. Nr.: 3113762-21-0
Formel: C₂₃H₂₇NO₅
Molecular Weight:397.46

Speicherung:

Powder -20°C, 3 years , 4°C, 2 years ; In solvent -80°C, 6 months , -20°C, 1 month

ITGB3-IN-1 Chemical Structure

CAS. Nr.: 3113762-21-0

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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 Integrin Isoform-spezifische Produkte anzeigen :

In Vitro

ITGB3-IN-1 (Compound 6) has low cytotoxicity (CC₅₀ = 400 μM) and high therapeutic index (219.78) against VACV in Vero cells^[1].

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

Parmacokinetics

Species	Dose	Route	T_max	C_max	AUC_0-t	AUC_0-∞	T_1/2
Mice^[1]	90 mg/kg	p.o.	0.33 h	25800 ng/mL	40920 ng·h/mL	41725 ng·h/mL	2.93 h

In Vivo

ITGB3-IN-1 (Compound 6) (45-90 mg/kg, i.g., once a day for five doses) exhibits potent anti-VACV activity in mice^[1].

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

Animal Model:

VACV infection model established in female, 4-week-old nude mice^[1]
Dosage:

45 and 90 mg/kg
Administration:

Gavage administration (i.g.), once a day for a total of five doses
Result:

Reached the inhibition rate by 88.6% at a dose of 90 mg/kg.
Effectively protected the liver and spleen of mice from viral-induced pathological damage.
Observed no significant toxicity and the mice's weight remained stable.

Chemical Information

CAS. Nr. 3113762-21-0
Appearance Solid
Molecular Weight 397.46
Formel C₂₃H₂₇NO₅
Color White to off-white
SMILES

COC1=CC=C(C=C1OC)/C=C/C(NC2=C(C=CC=C2)C(OCCC(C)C)=O)=O
Versand

Room temperature in continental US; may vary elsewhere.

Speicherung

Powder	-20°C	3 years
	4°C	2 years
In solvent	-80°C	6 months
	-20°C	1 month

Lösungsmittel & Löslichkeit

In Vitro:

DMSO : 100 mg/mL (251.60 mM; Need ultrasonic; 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

2.5160 mL

12.5799 mL

25.1598 mL

5 mM

0.5032 mL

2.5160 mL

5.0320 mL

10 mM

0.2516 mL

1.2580 mL

2.5160 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 (12.58 mM); Clear solution

This protocol yields a clear solution of ≥ 5 mg/mL (saturation unknown).

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 (12.58 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 (272 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]. Xu M, et al. A dual-view deep learning-driven discovery of cinnamoyl anthranilic acid derivatives against orthopoxvirus through targeting host ITGB3. Eur J Med Chem. 2025 Nov 15;298:118002. [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	2.5160 mL	12.5799 mL	25.1598 mL	62.8994 mL
	5 mM	0.5032 mL	2.5160 mL	5.0320 mL	12.5799 mL
	10 mM	0.2516 mL	1.2580 mL	2.5160 mL	6.2899 mL
	15 mM	0.1677 mL	0.8387 mL	1.6773 mL	4.1933 mL
	20 mM	0.1258 mL	0.6290 mL	1.2580 mL	3.1450 mL
	25 mM	0.1006 mL	0.5032 mL	1.0064 mL	2.5160 mL
	30 mM	0.0839 mL	0.4193 mL	0.8387 mL	2.0966 mL
	40 mM	0.0629 mL	0.3145 mL	0.6290 mL	1.5725 mL
	50 mM	0.0503 mL	0.2516 mL	0.5032 mL	1.2580 mL
	60 mM	0.0419 mL	0.2097 mL	0.4193 mL	1.0483 mL
	80 mM	0.0314 mL	0.1572 mL	0.3145 mL	0.7862 mL
	100 mM	0.0252 mL	0.1258 mL	0.2516 mL	0.6290 mL

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ITGB3-IN-1

Bioactive Compound Library Max

Bioactive Compound Library

Anti-Infection Compound Library

Immunology/Inflammation Compound Library

Membrane Transporter/Ion Channel Compound Library

Antiviral Compound Library

Cytoskeleton Compound Library

Orally Active Compound Library

Anti-Alzheimer's Disease Compound Library

Neurodegenerative Disease-related Compound Library

Potassium Channel Compound Library

Anti-Orthopoxvirus Compound Library

Membrane Protein-targeted Compound Library

Membrane Receptor-targeted Compound Library

Ion Channel Compound Library

Extracellular Vesicles (EVs) Compound Library

Multi-Target Compound Library

MCE Bioactive Compound Library

High-Throughput Bioactive Compound Library

Alle Integrin Isoform-spezifische Produkte anzeigen

Biologische Aktivität

Chemical Information

Lösungsmittel & Löslichkeit

Reinheit & Dokumentation

Verweise

Help & FAQs

Complete Stock Solution Preparation Table

ITGB3-IN-1

Bioactive Compound Library Max

Bioactive Compound Library

Anti-Infection Compound Library

Immunology/Inflammation Compound Library

Membrane Transporter/Ion Channel Compound Library

Antiviral Compound Library

Cytoskeleton Compound Library

Orally Active Compound Library

Anti-Alzheimer's Disease Compound Library

Neurodegenerative Disease-related Compound Library

Potassium Channel Compound Library

Anti-Orthopoxvirus Compound Library

Membrane Protein-targeted Compound Library

Membrane Receptor-targeted Compound Library

Ion Channel Compound Library

Extracellular Vesicles (EVs) Compound Library

Multi-Target Compound Library

MCE Bioactive Compound Library

High-Throughput Bioactive Compound Library

Alle Integrin Isoform-spezifische Produkte anzeigen

Biologische Aktivität

Chemical Information

Lösungsmittel & Löslichkeit

Reinheit & Dokumentation

Verweise

Help & FAQs

Complete Stock Solution Preparation Table

ITGB3-IN-1 Related Classifications

HY-175636 Related Classifications