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

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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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

Appearance

Solid

Formula

C₂₁H₃₆Cl₂N₄S₂

CAS No.

1092776-63-0

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)

*"≥" 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

*Please refer to the solubility information to select the appropriate solvent.

In Vivo:

1.

Add each solvent one by one: PBS
Solubility: 100 mg/mL (208.52 mM); Clear solution; Need ultrasonic
2.

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
3.

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
4.

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

*All of the co-solvents are available by 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]