Cat. No.: HY-161735

CXCR4-IN-3

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Based on 1 Customer Validation

CXCR4-IN-3 (compound XVI) is an orally active and potent inhibitor targeting the inflammation-related receptor CXCR4, with an IC₅₀ of 3.2 nM. CXCR4-IN-3 exhibits potent antichemotactic activity, at 79.19±2.33% inhibition. CXCR4-IN-3 shows anti-inflammatory activity. CXCR4-IN-3 can be used for IBD (inflammatory bowel disease) research.

For research use only. We do not sell to patients.

Purity: 99.69%
CAS No.: 3083908-05-5
Formula: C₂₀H₂₅N₃O₂
Molecular Weight:339.43

Storage:

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

CXCR4-IN-3 Chemical Structure

CAS No.: 3083908-05-5

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Use of MCE Products

Fluorescent Dye

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

Biological Activity
- Description
- IC₅₀ & Target
- In Vivo
Chemical Information
Solvent & Solubility
- In Vitro
- In Vivo
Purity & Documentation
References
Help & FAQs
Classifications
Bioz

Biological Activity

Description

IC₅₀ & Target

CXCR4

3.2 nM (IC₅₀)

All CXCR Isoforms :

In Vivo

CXCR4-IN-3 (compound XVI) (25 mg/kg, IG, twice a day for 14 consecutive days) alleviates DSS (dextran sulfate sodium)-induced IBD (inflammatory bowel disease) and is associated with reduced numbers of inflammatory cells and reduced secretion of inflammatory factors^[1].
CXCR4-IN-3 (iv (2 mg/kg) ig (20 mg/kg); once) shows reasonable pharmacokinetic properties^[1].

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

Animal Model:

Male C57BL/6 mice (8 weeks, n=8 per group, DSS-Induced Colitis Model)^[1]
Dosage:

25 mg/kg
Administration:

Intragastrically, 100 μL/10 g, twice a day for 14 consecutive days
Result:

Markedly relieved the condition of IBD; Significantly decreased the myeloperoxidase (MPO) levels; Blocked chronic inflammation of the intestinal tract.

Animal Model:

Male Sprague-Dawley rats^[1]
Dosage:

iv (2 mg/kg) ig (20 mg/kg)
Administration:

IV or IG, once (Pharmacokinetic Analysis)

Result:

Pharmacokinetic Parameters of CXCR4-IN-3 in male Sprague-Dawley rats^[1].

	IV (2 mg/kg)	IG (20 mg/kg)
T_max (h)	0.08	0.25
t_1/2 (h)	0.81±0.10	1.71±0.08
C_max (ng/mL)	351.42±18.92	1436.41±805.36
AUC_0-t (ng/mL∗h)	330.37±22.00	3010.81±283.96
AUC_0-∞ (ng/mL∗h)	340.29±26.61	3070.77±325.73
CL (mL/h/kg)	5901.52±463.48	6565.45±741.43
V (mL/kg)	6037.79±278.59	16161.66±1798.44
F (%)		91.14

Chemical Information

CAS No. 3083908-05-5
Appearance Solid
Molecular Weight 339.43
Formula C₂₀H₂₅N₃O₂
Color Light yellow to yellow
SMILES

O=C(C1=CC=CO1)N2CCN(C3CCN(C4=CC=CC=C4)CC3)CC2
Shipping

Room temperature in continental US; may vary elsewhere.

Storage

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

Solvent & Solubility

In Vitro:

1 M HCl : ≥ 100 mg/mL (294.61 mM)

DMSO : 40 mg/mL (117.84 mM; ultrasonic and warming and adjust pH to 3 with 1 M HCl and heat to 60°C; Hygroscopic DMSO has a significant impact on the solubility of product, please use newly opened DMSO)

* "≥" means soluble, but saturation unknown.

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

2.9461 mL

14.7306 mL

29.4612 mL

5 mM

0.5892 mL

2.9461 mL

5.8922 mL

10 mM

0.2946 mL

1.4731 mL

2.9461 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.

Molarity Calculator

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

Mass Mass

Concentration Concentration

Volume Volume

Molecular Weight Molecular Weight

Dilution Calculator

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

Concentration _(start) Concentration _(start)

Volume _(start) Volume _(start)

Concentration _(final) Concentration _(final)

Volume _(final) Volume _(final)

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 (7.37 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 (7.37 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.

Protocol 3

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

Solubility: 2.5 mg/mL (7.37 mM); Suspended solution; Need ultrasonic

This protocol yields a suspended solution of 2.5 mg/mL. Suspended solution can be used for oral and intraperitoneal injection.

Taking 1 mL working solution as an example, add 100 μL DMSO stock solution (25.0 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

Purity & Documentation

Select Batch:

Purity: 99.98%

Assay: 99.98%

ee.: 99.98%

Data Sheet (277 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)

References

[1]. Jiang X, et al. Synthetically Feasible De Novo Molecular Design of Leads Based on a Reinforcement Learning Model: AI-Assisted Discovery of an Anti-IBD Lead Targeting CXCR4. J Med Chem. 2024 Jun 27;67(12):10057-10075. [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 M HCl	1 mM	2.9461 mL	14.7306 mL	29.4612 mL	73.6529 mL
	5 mM	0.5892 mL	2.9461 mL	5.8922 mL	14.7306 mL
	10 mM	0.2946 mL	1.4731 mL	2.9461 mL	7.3653 mL
	15 mM	0.1964 mL	0.9820 mL	1.9641 mL	4.9102 mL
	20 mM	0.1473 mL	0.7365 mL	1.4731 mL	3.6826 mL
	25 mM	0.1178 mL	0.5892 mL	1.1784 mL	2.9461 mL
	30 mM	0.0982 mL	0.4910 mL	0.9820 mL	2.4551 mL
	40 mM	0.0737 mL	0.3683 mL	0.7365 mL	1.8413 mL
	50 mM	0.0589 mL	0.2946 mL	0.5892 mL	1.4731 mL
	60 mM	0.0491 mL	0.2455 mL	0.4910 mL	1.2275 mL
	80 mM	0.0368 mL	0.1841 mL	0.3683 mL	0.9207 mL
	100 mM	0.0295 mL	0.1473 mL	0.2946 mL	0.7365 mL

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CXCR4-IN-3

MCE Bioactive Compound Library

All CXCR Isoforms

Biological Activity

Chemical Information

Solvent & Solubility

Purity & Documentation

References

Help & FAQs

Complete Stock Solution Preparation Table

CXCR4-IN-3 Related Classifications

HY-161735 Related Classifications