IT1t dihydrochloride
featured

    WARNING: This product is for research use only, not for human or veterinary use.

MedKoo CAT#: 522450

CAS#: 1092776-63-0 (HCl salt)

Description: IT1t is a potent and selective CXCR4 antagonist (IC50 = 1.1 nM in calcium mobilization assays). IT1t may be potential useful as anti-HIV agent. The CXC chemokine receptor 4 (CXCR4) is an alpha G-protein coupled chemokine receptor that is widely expressed on most hematopoietic cells, predominantly leukocytes including neutrophils, monocytes, and macrophages.


Chemical Structure

img
IT1t dihydrochloride
CAS# 1092776-63-0 (HCl salt)

Theoretical Analysis

MedKoo Cat#: 522450
Name: IT1t dihydrochloride
CAS#: 1092776-63-0 (HCl salt)
Chemical Formula: C21H36Cl2N4S2
Exact Mass:
Molecular Weight: 479.57
Elemental Analysis: C, 52.60; H, 7.57; Cl, 14.78; N, 11.68; S, 13.37

Size Price Shipping out time Quantity
10mg USD 350 2 Weeks
25mg USD 540 2 Weeks
Inquire bulk and customized quantity

Pricing updated 2021-03-01. Prices are subject to change without notice.

IT1t dihydrochloride, purity > 95%, is in stock. Current shipping out time is about 2 weeks after order is received. CoA, QC data and MSDS documents are available in one week after order is received.

Related CAS #: 1092776-63-0 (HCl salt)   864677-55-4 (free base)  

Synonym: IT1t; IT1t dihydrochloride

IUPAC/Chemical Name: (6,6-dimethyl-5,6-dihydroimidazo[2,1-b]thiazol-3-yl)methyl (Z)-N,N'-dicyclohexylcarbamimidothioate dihydrochloride

InChi Key: HFXJOXOIINQOEB-UHFFFAOYSA-N

InChi Code: 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

SMILES Code: CC1(C)N=C2SC=C(CS/C(NC3CCCCC3)=N\C4CCCCC4)N2C1.[H]Cl.[H]Cl

Appearance:
Solid powder

Purity:
>95% (or refer to the Certificate of Analysis)

Shipping Condition:
Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition:
Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility:
Soluble in DMSO, not in water

Shelf Life:
>2 years if stored properly

Drug Formulation:
This drug may be formulated in DMSO

Stock Solution Storage:
0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code:
2934.99.9001

Handling Instructions:

Preparing Stock Solutions

The following data is based on the product molecular weight 479.57 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Select a batch to recalculate based on the batch molecular weight:
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL

Molarity Calculator

Calculate the mass, volume, or concentration required for a solution.
=
x
x
g/mol

*When preparing stock solutions always use the batch-specific molecular weight of the product found on the vial label and SDS / CoA (available online).

Reconstitution Calculator

The reconstitution calculator allows you to quickly calculate the volume of a reagent to reconstitute your vial. Simply enter the mass of reagent and the target concentration and the calculator will determine the rest.

=
÷

Dilution Calculator

Calculate the dilution required to prepare a stock solution.
x
=
x

1: Våbenø J, Haug BE, Rosenkilde MM. Progress toward rationally designed small-molecule peptide and peptidomimetic CXCR4 antagonists. Future Med Chem. 2015;7(10):1261-83. doi: 10.4155/fmc.15.64. PubMed PMID: 26144264.

2: Das D, Maeda K, Hayashi Y, Gavande N, Desai DV, Chang SB, Ghosh AK, Mitsuya H. Insights into the mechanism of inhibition of CXCR4: identification of Piperidinylethanamine analogs as anti-HIV-1 inhibitors. Antimicrob Agents Chemother. 2015 Apr;59(4):1895-904. doi: 10.1128/AAC.04654-14. Epub 2015 Jan 12. PubMed PMID: 25583709; PubMed Central PMCID: PMC4356787.

3: Cox BD, Prosser AR, Katzman BM, Alcaraz AA, Liotta DC, Wilson LJ, Snyder JP. Anti-HIV small-molecule binding in the peptide subpocket of the CXCR4:CVX15 crystal structure. Chembiochem. 2014 Jul 21;15(11):1614-20. doi: 10.1002/cbic.201402056. Epub 2014 Jul 2. PubMed PMID: 24990206.

4: Zhang C, Du C, Feng Z, Zhu J, Li Y. Hologram quantitative structure activity relationship, docking, and molecular dynamics studies of inhibitors for CXCR4. Chem Biol Drug Des. 2015 Feb;85(2):119-36. doi: 10.1111/cbdd.12377. Epub 2014 Jul 10. PubMed PMID: 24923360.

5: Yoshikawa Y, Oishi S, Kubo T, Tanahara N, Fujii N, Furuya T. Optimized method of G-protein-coupled receptor homology modeling: its application to the discovery of novel CXCR7 ligands. J Med Chem. 2013 Jun 13;56(11):4236-51. doi: 10.1021/jm400307y. Epub 2013 May 29. PubMed PMID: 23656360.

6: Bhattacharya S, Lam AR, Li H, Balaraman G, Niesen MJ, Vaidehi N. Critical analysis of the successes and failures of homology models of G protein-coupled receptors. Proteins. 2013 May;81(5):729-39. doi: 10.1002/prot.24195. Epub 2013 Feb 14. PubMed PMID: 23042299; PubMed Central PMCID: PMC3785289.

7: Rodríguez D, Gutiérrez-de-Terán H. Characterization of the homodimerization interface and functional hotspots of the CXCR4 chemokine receptor. Proteins. 2012 Aug;80(8):1919-28. doi: 10.1002/prot.24099. Epub 2012 May 25. PubMed PMID: 22513895.

8: Wu B, Chien EY, Mol CD, Fenalti G, Liu W, Katritch V, Abagyan R, Brooun A, Wells P, Bi FC, Hamel DJ, Kuhn P, Handel TM, Cherezov V, Stevens RC. Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists. Science. 2010 Nov 19;330(6007):1066-71. doi: 10.1126/science.1194396. Epub 2010 Oct 7. PubMed PMID: 20929726; PubMed Central PMCID: PMC3074590.