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IT1t

CAT: 0804-HY-101458Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-101458Size:1 Each
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Description
IT1t is a potent CXCR4 antagonist; inhibits CXCL12/CXCR4 interaction with an IC50 of 2.1 nM.
CAS Number
864677-55-4
UNSPSC
12352005
Target
CXCR; HIV
Type
Reference compound
Related Pathways
Anti-infection; GPCR/G Protein; Immunology/Inflammation
Applications
Metabolism-sugar/lipid metabolism
Field of Research
Inflammation/Immunology; Endocrinology
Assay Protocol
https://www.medchemexpress.com/IT1t.html
Solubility
10 mM in DMSO
Smiles
CC1(C)CN2C(CS/C(NC3CCCCC3)=N\C4CCCCC4)=CSC2=N1
Molecular Formula
C21H34N4S2
Molecular Weight
406.65
References & Citations
[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.|[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.|[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.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
CXCR4; HIV-1

Chemical Information

Isothiourea-1t
CAS Number864677-55-4
PubChem CID25147749
IUPAC Name(6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate
Molecular FormulaC21H34N4S2
Molecular Weight406.7
XLogP4.5
Topological Polar Surface Area90.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity614
SMILES
CC1(CN2C(=CSC2=N1)CSC(=NC3CCCCC3)NC4CCCCC4)C
InChI
InChI=1S/C21H34N4S2/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)
InChIKey
OOSUDWRRWZVFEB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Isothiourea-1t
CAS: 864677-55-4
CID: 25147749
Formula: C21H34N4S2
MW: 406.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.7
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass406.22248945
Monoisotopic Mass406.22248945
Topological Polar Surface Area90.6 Ų
Heavy Atom Count27
Formal Charge0
Complexity614
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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