Art. -Nr.: HY-155052A

PAD4-IN-2 TFA

Kundenbewertung

Based on 1 Customer Validation

PAD4-IN-2 TFA is a highly tumor-targeted and irreversible PAD4 inhibitor with an IC₅₀ of 1.94 μM. PAD4-IN-2 TFA selectively recognizes sialic acid on tumor surfaces and accumulates in tumor tissues, with distribution in the cytoplasm of tumor cells and nuclei of neutrophils. PAD4-IN-2 TFA inhibits the PAD4-H3cit-NETs (Neutrophil Extracellular Traps) pathway, reduces senescent tumor-associated neutrophils, and promotes M1 macrophage polarization. The compound exhibits potent anti-tumor and anti-metastatic activities and is suitable for breast cancer research.

Nur für Forschungszwecke. Wir verkaufen nicht an Patienten.

Reinheit: 95.87%
Formel: C₂₂H₂₄BClF₃N₇O₈
Molecular Weight:617.73

Speicherung:

4°C, sealed storage, away from moisture

* In solvent : -80°C, 6 months; -20°C, 1 month (sealed storage, away from moisture)

PAD4-IN-2 TFA Chemical Structure

Größe

Preis

Verfügbarkeit

Menge

Amount: USD 0.00

* Bitte wählen Sie Menge, bevor Sie Artikel hinzufügen.

Top Publications Citing

Use of MCE Products

Fluorescent Dye

Strong Fluorescence Signal / Multi-Disciplinary Applications / High Fluorescence Specificity

Biologische Aktivität
- Beschreibung
- IC₅₀ & Target
- In Vitro
- In Vivo
Chemical Information
Lösungsmittel & Löslichkeit
- In Vitro
- In Vivo
Reinheit & Dokumentation
Verweise
Help & FAQs
Classifications
Bioz

Biologische Aktivität

Beschreibung

IC₅₀ & Target

IC50: 1.94 μM (PAD4)^[1].

In Vitro

PAD4-IN-2 (compound 5i) TFA inhibits PAD4 enzyme activity in a colorimetric assay (IC₅₀ = 1.94 μM) and exhibits negligible cytotoxicity in LLC, 4T1, and normal HL7702 cells after 48 h treatment (IC₅₀ > 100 μM)^[1].
PAD4-IN-2 (25-100 μM; 48 h) TFA effectively inhibits the monoclonal proliferation and dose-dependently suppresses the migration of 4T1 cells^[1].
PAD4-IN-2 (50–100 μM; 1–48 h) TFA is selectively taken up by 4T1 cells in a time-dependent manner but not by normal HL7702 cells, induces mitochondrial shrinkage and pseudopodia reduction, localizes to neutrophil nuclei to decrease histone H3 citrullination (H3cit) levels, and inhibits neutrophil extracellular trap (NET) formation^[1].

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

Cell Viability Assay^[1]

Cell Line:

LLC, 4T1, and HL7702 cells
Concentration:

3.125, 6.25, 12.5, 25, 50, and 100 μM
Incubation Time:

48 h
Result:

Showed no significant lethal effect on either tumor or normal cells, with an IC₅₀ value greater than 100 μM.

Cell Proliferation Assay^[1]

Cell Line:

4T1 cells
Concentration:

25, 50, and 100 μM
Incubation Time:

48 h
Result:

Reduced the number of single cell proliferation significantly and effectively inhibited the monoclonal proliferation of tumor cells.

Cell Migration Assay ^[1]

Cell Line:

4T1 cells
Concentration:

25, 50, and 100 μM
Incubation Time:

48 h
Result:

Inhibited tumor cell migration in a dose-dependent manner, and significantly decreased both the number of migrated cells and the migration distance.

Immunofluorescence^[1]

Cell Line:

4T1 cells and bone marrow neutrophils
Concentration:

50 μM and 100 μM
Incubation Time:

48 h
Result:

Localized to the cytoplasm of tumor cells and the nucleus of neutrophils, decreased intracellular histone 3 citrullination (H3cit) levels, and significantly inhibited the formation of neutrophil extracellular traps (NETs).

In Vivo

PAD4-IN-2 (compound 5i) TFA (6.18 mg/kg; i.v. ; every day for 21 days) inhibits primary tumor growth and suppresses lung metastasis in an orthotopic 4T1 breast cancer mouse model^[1].
PAD4-IN-2 (6.18 mg/kg; i.p. ; once daily for 7 days) TFA shows initial antitumor efficacy in an S180 sarcoma mouse model^[1].
PAD4-IN-2 (1.24-6.18 mg/kg; i.v. ; every day for 21 days) TFA decreases NETs formation, alters immune cells infiltration in the tumor microenvironment, and exhibits no significant hepatotoxicity or nephrotoxicity in vivo^[1].

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

Animal Model:

S180 sarcoma mouse model (Kunming mice)^[1]
Dosage:

6.18 mg/kg
Administration:

Intraperitoneal injection (i.p.), once daily for 7 days
Result:

Inhibited tumor growth with an in vivo tumor inhibition rate (TIR) of 49.2%.

Animal Model:

Orthotopic 4T1 breast cancer mouse model (BALB/c female mice)^[1]
Dosage:

1.24, 3.09, and 6.18 mg/kg
Administration:

Tail vein intravenous injection (i.v.), once daily for 21 days
Result:

Reduced primary tumor volume and tumor weight substantially at the dose of 10 μmol/kg.
Suppressed the number of metastatic tumor nodules in the lungs markedly in a dose-dependent manner.
Maintained stable body weight in treated mice throughout the administration period.

Animal Model:

Orthotopic 4T1 breast cancer mouse model (BALB/c female mice)^[1]
Dosage:

6.18 mg/kg
Administration:

Tail vein intravenous injection (i.v.), once daily for 21 days
Result:

Showed intact alveolar structures and absence of tumor cell lesions in H&E-stained lung sections.
Decreased the number of Ly6G-positive neutrophils and H3cit-positive cells in immunofluorescence-stained tumor sections.
Caused no significant variations in serum levels of Cr, BUN, AST, and ALT compared with the normal saline control group.
Exhibited no apparent histopathological damage or organic lesions in H&E-stained sections of the heart, liver, spleen, and kidney tissues.
Reduced the proportion of aged neutrophils (Naged CD194hi CD62Llo) in tumor tissues.Increased the ratio of M1-type macrophages in tumor tissues.

Chemical Information

Appearance Solid
Molecular Weight 617.73
Formel C₂₂H₂₄BClF₃N₇O₈
Color Yellow to orange
SMILES

O=C(NCC1=CC=CC(B(O)O)=C1)[C@H](CCCNC(CCl)=N)NC2=CC=C([N+]([O-])=O)C3=NON=C32.O=C(C(F)(F)F)O
Versand

Room temperature in continental US; may vary elsewhere.
Speicherung

4°C, sealed storage, away from moisture

* In solvent : -80°C, 6 months; -20°C, 1 month (sealed storage, away from moisture)

Lösungsmittel & Löslichkeit

In Vitro:

DMSO : 100 mg/mL (161.88 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

1.6188 mL

8.0942 mL

16.1883 mL

5 mM

0.3238 mL

1.6188 mL

3.2377 mL

10 mM

0.1619 mL

0.8094 mL

1.6188 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 (sealed storage, away from moisture). 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: ≥ 2.5 mg/mL (4.05 mM); Clear solution

This protocol yields a clear solution of ≥ 2.5 mg/mL (saturation unknown).

Taking 1 mL working solution as an example, add 100 μL DMSO stock solution (25.0 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% (20% SBE-β-CD in Saline)

Solubility: ≥ 2.5 mg/mL (4.05 mM); Clear solution

This protocol yields a clear solution of ≥ 2.5 mg/mL (saturation unknown).

Taking 1 mL working solution as an example, add 100 μL DMSO stock solution (25.0 mg/mL) to 900 μL 20% SBE-β-CD in Saline, 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 (282 KB)
SDS (252 KB)
- English - EN (252 KB)
- Français - FR (252 KB)
- Deutsch - DE (252 KB)
- Norwegian - NO (252 KB)
- Español - ES (252 KB)
- Swedish - SV (252 KB)
- Italian - IT (252 KB)
- Korean - KR (252 KB)
- Portuguese - PT (252 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]. Zhu D, et al. Highly-tumor-targeted PAD4 inhibitors with PBA modification inhibit tumors in vivo by specifically inhibiting the PAD4-H3cit-NETs pathway in neutrophils. Eur J Med Chem. 2023 Oct 5;258:115619. [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

Optional Solvent	Concentration Solvent Mass	1 mg	5 mg	10 mg	25 mg
DMSO	1 mM	1.6188 mL	8.0942 mL	16.1883 mL	40.4708 mL
	5 mM	0.3238 mL	1.6188 mL	3.2377 mL	8.0942 mL
	10 mM	0.1619 mL	0.8094 mL	1.6188 mL	4.0471 mL
	15 mM	0.1079 mL	0.5396 mL	1.0792 mL	2.6981 mL
	20 mM	0.0809 mL	0.4047 mL	0.8094 mL	2.0235 mL
	25 mM	0.0648 mL	0.3238 mL	0.6475 mL	1.6188 mL
	30 mM	0.0540 mL	0.2698 mL	0.5396 mL	1.3490 mL
	40 mM	0.0405 mL	0.2024 mL	0.4047 mL	1.0118 mL
	50 mM	0.0324 mL	0.1619 mL	0.3238 mL	0.8094 mL
	60 mM	0.0270 mL	0.1349 mL	0.2698 mL	0.6745 mL
	80 mM	0.0202 mL	0.1012 mL	0.2024 mL	0.5059 mL
	100 mM	0.0162 mL	0.0809 mL	0.1619 mL	0.4047 mL

Produktname:
Art. -Nr.:
Menge:
MCE Japan Authorized Agent:

Produktname:
CAS. Nr.:
Species:
Reinheit:
Menge:

PAD4-IN-2 TFA

Epigenetics Compound Library

Anti-Cancer Compound Library

Covalent Screening Library

Anti-Breast Cancer Compound Library

Highly Selective Inhibitors Library

Boronic Acid Compound Library

Macrophage Related Compound Library

Bioactive Compound Library Max

MCE Bioactive Compound Library

Covalent Screening Library Plus

Bioactive Compound Library

High-Throughput Bioactive Compound Library

Biologische Aktivität

Chemical Information

Lösungsmittel & Löslichkeit

Reinheit & Dokumentation

Verweise

Help & FAQs

Complete Stock Solution Preparation Table

PAD4-IN-2 TFA

Epigenetics Compound Library

Anti-Cancer Compound Library

Covalent Screening Library

Anti-Breast Cancer Compound Library

Highly Selective Inhibitors Library

Boronic Acid Compound Library

Macrophage Related Compound Library

Bioactive Compound Library Max

MCE Bioactive Compound Library

Covalent Screening Library Plus

Bioactive Compound Library

High-Throughput Bioactive Compound Library

Biologische Aktivität

Chemical Information

Lösungsmittel & Löslichkeit

Reinheit & Dokumentation

Verweise

Help & FAQs

Complete Stock Solution Preparation Table

PAD4-IN-2 TFA Related Classifications

HY-155052A Related Classifications