IT1t dihydrochloride

Name: IT1t dihydrochloride
Brand: MedChemExpress
SKU: HY-101458A
Rating: 4.5 (2 reviews)

Cat. No.: HY-101458A Purity: 99.89%: FAQs
Data Sheet SDS COA Handling Instructions

Molarity Calculator

IT1t dihydrochloride is a potent CXCR4 antagonist; inhibits CXCL12/CXCR4 interaction with an IC₅₀ of 2.1 nM.

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

IT1t dihydrochloride Chemical Structure

CAS No. : 1092776-63-0

Size	Price	Stock	Quantity

Free Sample (0.1 - 0.5 mg)		Apply Now
Solid + Solvent
10 mM * 1 mL in DMSO ready for reconstitution	USD 112	In-stock	Estimated Time of Arrival: December 31
Solution
10 mM * 1 mL in DMSO	USD 112	In-stock	Estimated Time of Arrival: December 31
Solid
5 mg	USD 102	In-stock	Estimated Time of Arrival: December 31
10 mg	USD 180	In-stock	Estimated Time of Arrival: December 31
25 mg	USD 360	In-stock	Estimated Time of Arrival: December 31
50 mg	USD 648	In-stock	Estimated Time of Arrival: December 31
100 mg	USD 1128	In-stock	Estimated Time of Arrival: December 31
200 mg		Get quote
500 mg		Get quote

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Customer Review

Based on 2 publication(s) in Google Scholar

Other Forms of IT1t dihydrochloride:

IT1t Get quote

2 Publications Citing Use of MCE IT1t dihydrochloride

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CXCR CXCR1 CXCR2 CXCR3 CXCR4 CXCR7 CXCR6

Biological Activity
Protocol
Purity & Documentation
References
Customer Review

Description

IT1t dihydrochloride is a potent CXCR4 antagonist; inhibits CXCL12/CXCR4 interaction with an IC₅₀ of 2.1 nM.

IC₅₀ & Target

CXCL12/CXCR4

2.1 nM (IC₅₀)

HIV-1 (X4)

14.2 nM (IC₅₀, in MT-4 cells)

HIV-1 (X4)

19 nM (IC₅₀, in PBMCs)

In Vitro

The CXCR4 is involved in chemotaxis and serves as a coreceptor for T-tropic HIV-1 viral entry and in cancer metastasis. IT1t is a small, drug-like, isothiourea derivative. IT1t shows very potent and dose-dependent inhibition of the CXCL12/CXCR4 interaction with an IC₅₀ of 2.1 nM. This calcium flux is also inhibited by IT1t with an IC₅₀ of 23.1^[1]. Strong electron density is observed for IT1t in the binding cavity of both subunits of the CXCR4 homodimer. In dimers of CXCR4 bound to IT1t, the monomers interact only at the extracellular side of helices V and VI, leaving at least a 4 Å gap between the intracellular regions, which is presumably filled by lipids. The IT1t compound and CVX15 peptide have both been characterized as competitive inhibitors of CXCL12, and many of the receptor-ligand contacts in the co-crystal structures presented are important for CXCL12 binding, including the acidic Asp187, Glu2887.39 and Asp972.63. The binding site of IT1t may point to the major anchor region for this domain^[2].

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

In Vivo

IT1t reduces the formation of TNBC early metastases in the zebrafish xenograft model. Tumor cell invasion at the metastatic site is effectively reduced upon CXCR4 silencing (Fig. 7B), similar to the antagonist IT1t ^[3].

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

Molecular Weight

479.57

Formula

C₂₁H₃₆Cl₂N₄S₂

CAS No.

1092776-63-0

Appearance

Solid

Color

White to off-white

SMILES

CC1(C)CN2C(CS/C(NC3CCCCC3)=N\C4CCCCC4)=CSC2=N1.[H]Cl.[H]Cl

Shipping

Room temperature in continental US; may vary elsewhere.

Storage

4°C, sealed storage, away from moisture

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

Solvent & Solubility

In Vitro:

H₂O : 50 mg/mL (104.26 mM; Need ultrasonic)

DMSO : ≥ 30 mg/mL (62.56 mM; Hygroscopic DMSO has a significant impact on the solubility of product, please use newly opened DMSO)

*"≥" means soluble, but saturation unknown.

Preparing
Stock Solutions

Concentration Solvent Mass	1 mg	5 mg	10 mg

1 mM	2.0852 mL	10.4260 mL	20.8520 mL
5 mM	0.4170 mL	2.0852 mL	4.1704 mL
10 mM	0.2085 mL	1.0426 mL	2.0852 mL

View the Complete Stock Solution Preparation Table

* 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.

* Note: If you choose water as the stock solution, please dilute it to the working solution, then filter and sterilize it with a 0.22 μm filter before use.

Molarity Calculator
Dilution Calculator

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

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

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

In Vivo:

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

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: ≥ 1.67 mg/mL (3.48 mM); Clear solution

This protocol yields a clear solution of ≥ 1.67 mg/mL (saturation unknown).
Taking 1 mL working solution as an example, add 100 μL DMSO stock solution (16.7 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.
Preparation of Saline: Dissolve 0.9 g sodium chloride in ddH₂O and dilute to 100 mL to obtain a clear Saline solution.
Protocol 2

Add each solvent one by one: 10% DMSO 90% (20% SBE-β-CD in Saline)
Solubility: ≥ 1.67 mg/mL (3.48 mM); Clear solution

This protocol yields a clear solution of ≥ 1.67 mg/mL (saturation unknown).
Taking 1 mL working solution as an example, add 100 μL DMSO stock solution (16.7 mg/mL) to 900 μL 20% SBE-β-CD in Saline, and mix evenly.
Preparation of 20% SBE-β-CD in Saline (4°C, storage for one week): 2 g SBE-β-CD powder is dissolved in 10 mL Saline, completely dissolve until clear.
Protocol 3

Add each solvent one by one: 10% DMSO 90% Corn Oil
Solubility: ≥ 1.67 mg/mL (3.48 mM); Clear solution

This protocol yields a clear solution of ≥ 1.67 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 (16.7 mg/mL) to 900 μL Corn oil, and mix evenly.

For the following dissolution methods, please prepare the working solution directly. It is recommended to prepare fresh solutions and use them promptly within a short period of time.
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: PBS
Solubility: 100 mg/mL (208.52 mM); Clear solution; Need ultrasonic

In Vivo Dissolution Calculator

Please enter the basic information of animal experiments:

Dosage

mg/kg

Animal weight
(per animal)

Dosing volume
(per animal)

μL

Number of animals

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

Calculation results:

Working solution concentration: mg/mL

This product has good water solubility, please refer to the measured solubility data in water/PBS/Saline for details.

The concentration of the stock solution you require exceeds the measured solubility. The following solution is for reference only.If necessary, please contact MedChemExpress (MCE).

Purity & Documentation

Purity: 99.89%

Select Batch:

Data Sheet (282 KB) SDS (251 KB)

COA (254 KB) RP-HPLC (197 KB)

Handling Instructions (2659 KB)

References

[1]. Van Hout A, et al. Comparison of cell-based assays for the identification and evaluation of competitive CXCR4 inhibitors. PLoS One. 2017 Apr 14;12(4):e0176057. [Content Brief]

[2]. Wu B, et al. Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists. Science. 2010 Nov 19;330(6007):1066-71. [Content Brief]

[3]. Tulotta C, et al. Inhibition of signaling between human CXCR4 and zebrafish ligands by the small molecule IT1timpairs the formation of triple-negative breast cancer early metastases in a zebrafish xenograft model. Dis Model Mech. 2016 Feb;9(2):141-53. [Content Brief]

Cell Assay
^[1]

Jurkat cells are incubated with serial dilutions (0.001, 0.01, 0.1, 1, 10, 100, 1000 μM) of IT1t at room temperature for two hours. Cytotoxicity of IT1t is also evaluated at 37°C over a longer period of time in MT-4 cells and PHA-stimulated PBMCs (ten day incubation) because these cell types are used in anti-HIV activity assays which last up to ten days. Cytotoxicity is evaluated microscopically and viability is assessed using the a kit^[1].

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

References

[1]. Van Hout A, et al. Comparison of cell-based assays for the identification and evaluation of competitive CXCR4 inhibitors. PLoS One. 2017 Apr 14;12(4):e0176057. [Content Brief]

[2]. Wu B, et al. Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists. Science. 2010 Nov 19;330(6007):1066-71. [Content Brief]

[3]. Tulotta C, et al. Inhibition of signaling between human CXCR4 and zebrafish ligands by the small molecule IT1timpairs the formation of triple-negative breast cancer early metastases in a zebrafish xenograft model. Dis Model Mech. 2016 Feb;9(2):141-53. [Content Brief]

Complete Stock Solution Preparation Table

Optional Solvent	Concentration Solvent Mass	1 mg	5 mg	10 mg	25 mg

DMSO / H₂O	1 mM	2.0852 mL	10.4260 mL	20.8520 mL	52.1300 mL
	5 mM	0.4170 mL	2.0852 mL	4.1704 mL	10.4260 mL
	10 mM	0.2085 mL	1.0426 mL	2.0852 mL	5.2130 mL
	15 mM	0.1390 mL	0.6951 mL	1.3901 mL	3.4753 mL
	20 mM	0.1043 mL	0.5213 mL	1.0426 mL	2.6065 mL
	25 mM	0.0834 mL	0.4170 mL	0.8341 mL	2.0852 mL
	30 mM	0.0695 mL	0.3475 mL	0.6951 mL	1.7377 mL
	40 mM	0.0521 mL	0.2607 mL	0.5213 mL	1.3033 mL
	50 mM	0.0417 mL	0.2085 mL	0.4170 mL	1.0426 mL
	60 mM	0.0348 mL	0.1738 mL	0.3475 mL	0.8688 mL
H₂O	80 mM	0.0261 mL	0.1303 mL	0.2607 mL	0.6516 mL
H₂O	100 mM	0.0209 mL	0.1043 mL	0.2085 mL	0.5213 mL

* Note: If you choose water as the stock solution, please dilute it to the working solution, then filter and sterilize it with a 0.22 μm filter before use.