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1092776-63-0

中文名稱 1092776-63-0
英文名稱 CarbaMiMidothioic acid, N,N'-dicyclohexyl-, (5,6-dihydro-6,6-diMethyliMidazo[2,1-b]thiazol-3-yl)Methyl ester, hydrochloride (1:2)
CAS 1092776-63-0
分子式 C21H36Cl2N4S2
分子量 479.573
MOL 文件 1092776-63-0.mol
更新日期 2024/12/23 10:32:34
1092776-63-0 結(jié)構(gòu)式 1092776-63-0 結(jié)構(gòu)式

基本信息

中文別名
化合物IT1T二鹽酸鹽
化合物 T11693L
英文別名
IT1t dihydrochloride
N,N'-Dicyclohexylcarbamimidothioic acid (5,6-dihydro-6,6-dimethylimidazo[2,1-b]thiazol-3-yl)methyl ester dihydrochloride
CarbaMiMidothioic acid, N,N'-dicyclohexyl-, (5,6-dihydro-6,6-diMethyliMidazo[2,1-b]thiazol-3-yl)Methyl ester, hydrochloride (1
CarbaMiMidothioic acid, N,N'-dicyclohexyl-, (5,6-dihydro-6,6-diMethyliMidazo[2,1-b]thiazol-3-yl)Methyl ester, hydrochloride (1:2)

物理化學(xué)性質(zhì)

熔點(diǎn)>187° (dec.)
儲(chǔ)存條件Hygroscopic, -20°C Freezer, Under inert atmosphere
溶解度可溶于DMSO(少許)、甲醇(少許)
形態(tài)固體
顏色白色

常見(jiàn)問(wèn)題列表

生物活性
IT1t dihydrochloride是高效的CXCR4拮抗劑;抑制CXCL12/CXCR4相互作用的IC50值為2.1 nM。
靶點(diǎn)

CXCL12/CXCR4

2.1 nM (IC 50 )

HIV-1 (X4)

14.2 nM (IC 50 , in MT-4 cells)

HIV-1 (X4)

19 nM (IC 50 , in PBMCs)

體外研究

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 IC 50 of 2.1 nM. This calcium flux is also inhibited by IT1t with an IC 50 of 23.1. 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 ? 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.

體內(nèi)研究

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 .

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