IT1t dihydrochlorideCXCR4 antagonist, potent CAS# 1092776-63-0 |
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Quality Control & MSDS
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Chemical structure
3D structure
| Cas No. | 1092776-63-0 | SDF | Download SDF |
| PubChem ID | 25178351 | Appearance | Powder |
| Formula | C21H36Cl2N4S2 | M.Wt | 479.57 |
| Type of Compound | N/A | Storage | Desiccate at -20°C |
| Solubility | DMSO : ≥ 30 mg/mL (62.56 mM) *"≥" means soluble, but saturation unknown. | ||
| Chemical Name | (6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate;dihydrochloride | ||
| SMILES | CC1(CN2C(=CSC2=N1)CSC(=NC3CCCCC3)NC4CCCCC4)C.Cl.Cl | ||
| Standard InChIKey | HFXJOXOIINQOEB-UHFFFAOYSA-N | ||
| Standard InChI | InChI=1S/C21H34N4S2.2ClH/c1-21(2)15-25-18(14-27-20(25)24-21)13-26-19(22-16-9-5-3-6-10-16)23-17-11-7-4-8-12-17;;/h14,16-17H,3-13,15H2,1-2H3,(H,22,23);2*1H | ||
| General tips | For obtaining a higher solubility , please warm the tube at 37 ℃ and shake it in the ultrasonic bath for a while.Stock solution can be stored below -20℃ for several months. We recommend that you prepare and use the solution on the same day. However, if the test schedule requires, the stock solutions can be prepared in advance, and the stock solution must be sealed and stored below -20℃. In general, the stock solution can be kept for several months. Before use, we recommend that you leave the vial at room temperature for at least an hour before opening it. |
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| About Packaging | 1. The packaging of the product may be reversed during transportation, cause the high purity compounds to adhere to the neck or cap of the vial.Take the vail out of its packaging and shake gently until the compounds fall to the bottom of the vial. 2. For liquid products, please centrifuge at 500xg to gather the liquid to the bottom of the vial. 3. Try to avoid loss or contamination during the experiment. |
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| Shipping Condition | Packaging according to customer requirements(5mg, 10mg, 20mg and more). Ship via FedEx, DHL, UPS, EMS or other couriers with RT, or blue ice upon request. | ||
| Description | Potent CXCR4 antagonist (IC50 = 1.1 nM in calcium mobilization assays). Orally available. Blocks interaction with the HIV envelope protein, gp120 (IC50 = 7 nM, inhibition of X4-tropic HIV-1IIIB attachment). |
IT1t dihydrochloride Dilution Calculator
IT1t dihydrochloride Molarity Calculator
| 1 mg | 5 mg | 10 mg | 20 mg | 25 mg | |
| 1 mM | 2.0852 mL | 10.426 mL | 20.852 mL | 41.704 mL | 52.13 mL |
| 5 mM | 0.417 mL | 2.0852 mL | 4.1704 mL | 8.3408 mL | 10.426 mL |
| 10 mM | 0.2085 mL | 1.0426 mL | 2.0852 mL | 4.1704 mL | 5.213 mL |
| 50 mM | 0.0417 mL | 0.2085 mL | 0.417 mL | 0.8341 mL | 1.0426 mL |
| 100 mM | 0.0209 mL | 0.1043 mL | 0.2085 mL | 0.417 mL | 0.5213 mL |
| * Note: If you are in the process of experiment, it's necessary to make the dilution ratios of the samples. The dilution data above is only for reference. Normally, it's can get a better solubility within lower of Concentrations. | |||||
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IT1t dihydrochloride is a potent antagonist of CXCR4 with IC50 value of 8.0 nM [1].
C-X-C chemokine receptor type 4 (CXCR4) is an α-chemokine receptor for chemokine CXCL12. CXCR4 functions as a coreceptor for human immunodeficiency virus (HIV) envelope protein gp-120 and mediates infection of T-cells by HIV [1].
IT1t dihydrochloride is a potent CXCR4 antagonist. In binding assays, IT1t exhibited IC50 values of 8.0 and 11.0 nM for human and rat CXCR4, respectively. In Ca2+ mobilization assays, IT1t exhibited IC50 value of 1.1 nM. In the HIV attachment assay, IT1t inhibited HIV attachment with IC50 and IC90 values of 7 and 100 nM, respectively and inhibited both CXCR4/CXCL12 and CXCR4/gp120 interactions. IT1t exhibited 32% oral bioavailability.
References:
[1]. Thoma G, Streiff MB, Kovarik J, et al. Orally bioavailable isothioureas block function of the chemokine receptor CXCR4 in vitro and in vivo. J Med Chem, 2008, 51(24): 7915-7920.
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Orally bioavailable isothioureas block function of the chemokine receptor CXCR4 in vitro and in vivo.[Pubmed:19053768]
J Med Chem. 2008 Dec 25;51(24):7915-20.
The interaction of the chemokine receptor CXCR4 with its ligand CXCL12 is involved in many biological processes such as hematopoesis, migration of immune cells, as well as in cancer metastasis. CXCR4 also mediates the infection of T-cells with X4-tropic HIV functioning as a coreceptor for the viral envelope protein gp120. Here, we describe highly potent, selective CXCR4 inhibitors that block CXCR4/CXCL12 interactions in vitro and in vivo as well as the infection of target cells by X4-tropic HIV.
IT1t dihydrochloride is a potent CXCR4 antagonist; inhibits CXCL12/CXCR4 interaction with an IC50 of 2.1 nM.
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