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IT1t

NMR下載 COA and HPLC MSDS下載
names：
IT1t
CAS號：
864677-55-4
MDL Number： No data available
MF(分子式)： C21H34N4S2 MW(分子量)： 406.65
EINECS:No data available Reaxys Number:No data available
Pubchem ID:25147749 Brand:BIOFOUNT

IT1t(864677-55-4)是一種選擇性的CXCR4拮抗劑，在鈣動員試驗中IC50值為1.1 nM，可能作為抗HIV藥物有用。

貨品編碼	規格	純度	價格 (￥)	現價(￥)	特價(￥)	庫存描述	數量	總計 (￥)
YZM000668-10mg	10mg		￥ 1518.00	￥ 1518.00		Backorder	- +	￥ 0.00
YZM000668-5mg	5mg	>97%	￥ 828.75	￥ 828.75		2-3天	- +	￥ 0.00

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中文別名	IT1t(864677-55-4); N，N′-二環己基氨基甲硫基硫酸（5，6-二氫-6，6-二甲基咪唑并[2，1-b]噻唑-3-基）甲基酯； 1092776-63-0（HCl鹽）； N，N′-二環己基氨基甲硫氨酸（5，6-二氫-6，6-二甲基咪唑并[2，1-b]噻唑-3-基）甲基酯;
英文別名	IT1t(864677-55-4); N,N'-Dicyclohexylcarbamimidothioic Acid (5,6-Dihydro-6,6-dimethylimidazo[2,1-b]thiazol-3-yl)methyl Ester;1092776-63-0 (HCl salt);
CAS號	864677-55-4
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
分子式 Formula	C21H34N4S2
分子量 Molecular Weight	406.65
溶解度Solubility
性狀	Solid
儲藏條件 Storage conditions	-20℃冰柜請根據產品建議的存儲條件進行存儲,Please store the product under the recommended condition sin the description.

IT1t(864677-55-4)實驗注意事項：
1.實驗前需戴好防護眼鏡，穿戴防護服和口罩，佩戴手套，避免與皮膚接觸。
2.實驗過程中如遇到有毒或者刺激性物質及有害物質產生，必要時實驗操作需要手套箱內完成以免對實驗人員造成傷害
3.實驗后產生的廢棄物需分類存儲，并交于專業生物廢氣物處理公司處理，以免造成環境污染Experimental considerations:
1. Wear protective glasses, protective clothing and masks, gloves, and avoid contact with the skin during the experiment.
2. The waste generated after the experiment needs to be stored separately, and handed over to a professional biological waste gas treatment company to avoid environmental pollution.

Tags：IT1t試劑,IT1t雜質,IT1t中間體,IT1t密度,IT1t溶解度,IT1t旋光度,IT1t閃點,IT1t購買,IT1t熔點,

產品說明	(864677-55-4)IT1t是高效的CXCR4拮抗劑；抑制CXCL12/CXCR4相互作用的IC50值是2.1 nM
Introduction	(864677-55-4)IT1t is a potentCXCR4antagonist; inhibits CXCL12/CXCR4 interaction with anIC50of 2.1 nM.
Application1	IT1t(864677-55-4)是抗艾滋病毒劑。
Application2
Application3

IT1t(864677-55-4)藥理學：

IT1t是一種選擇性的CXCR4拮抗劑，在鈣動員試驗中IC50值為1.1 nM，可能作為抗HIV藥物有用。

警示圖
危險性	warning
危險性警示	Not available
安全聲明	H303吞入可能有害+H313皮膚接觸可能有害+H2413吸入可能對身體有害
安全防護	P264處理后徹底清洗+P280戴防護手套/穿防護服/戴防護眼罩/戴防護面具+P305如果進入眼睛+P351用水小心沖洗幾分鐘+P338取出隱形眼鏡（如果有）并且易于操作,繼續沖洗+P337如果眼睛刺激持續+P2393獲得醫療建議/護理
備注	實驗過程中防止吸入、食入，做好安全防護

Hologram quantitative structure activity relationship, docking, and molecular dynamics studies of inhibitors for CXCR4 PMID 24923360; Chemical biology & drug design 2015 Feb; 85(2):119-36 Name matches

Anti-HIV small-molecule binding in the peptide subpocket of the CXCR4:CVX15 crystal structure PMID 24990206; Chembiochem : a European journal of chemical biology 2014 Jul; 15(11):1614-20 Name matches:

Comparison of cell-based assays for the identification and evaluation of competitive CXCR4 inhibitors PMID 28410420; PloS one 2017; 12(4):e0176057 Name matches: amd11070 it1t

Comparison of cell-based assays for the identification and evaluation of competitive CXCR4 inhibitors PMID 28410420; PloS one 2017; 12(4):e0176057 Name matches: amd3465 it1t

IT1t(864677-55-4)參考文獻：

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

The cellular entry of HIV-1 into CD4(+) T cells requires ordered interactions of HIV-1 envelope glycoprotein with C-X-C chemokine receptor type 4 (CXCR4) receptors. However, such interactions, which should be critical for rational structure-based discovery of new CXCR4 inhibitors, remain poorly understood. Here we first determined the effects of amino acid substitutions in CXCR4 on HIV-1NL 4 - 3 glycoprotein-elicited fusion events using site-directed mutagenesis-based fusion assays and identified 11 potentially key amino acid substitutions, including D97A and E288A, which caused >30% reductions in fusion. We subsequently carried out a computational search of a screening library containing ∼604,000 compounds, in order to identify potential CXCR4 inhibitors. The computational search used the shape of IT1t, a known CXCR4 inhibitor, as a reference and employed various algorithms, including shape similarity, isomer generation, and docking against a CXCR4 crystal structure. Sixteen small molecules were identified for biological assays based on their high shape similarity to IT1t, and their putative binding modes formed hydrogen bond interactions with the amino acids identified above. Three compounds with piperidinylethanamine cores showed activity and were resynthesized.

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

CXCR4 plays a crucial role as a co-receptor with CCR5 for HIV-1 anchoring to mammalian cell membrane and is implicated in cancer metastasis and inflammation. In the current work, we study the relationship of structure and activity of AMD11070 derivatives and other inhibitors of CXCR4 using HQSAR, docking and molecular dynamics (MD) simulations. We obtain an HQSAR model (q(2) = 0.779), and the HQSAR result illustrates that AMD11070 shows a high antiretroviral activity. As HQSAR only provides 2D information, we perform docking and MD to study the interaction of It1t, AMD3100, and AMD3465 with CXCR4. Our results illustrate that the binding are affected by two crucial residues Asp97 and Glu288. The butyl amine moiety of AMD11070 contributes to its high antiretroviral activity. Without a butyl amine moiety, (2,7a-Dihydro-1H-benzoimidazol-2-ylmethyl)-methyl-(5,6,7,8-tetrahydro-quinolin-8-yl)-amine (compound 5a) shows low antiretroviral activity. Our results provide structural details about the interactions between the inhibitors and CXCR4, which are useful for rational drug design of CXCR4.

3.Comparison of cell-based assays for the identification and evaluation of competitive CXCR4 inhibitors.
Van Hout A;D'huys T;Oeyen M;Schols D;Van Loy T PLoS One. 2017 Apr 14;12(4):e0176057. doi: 10.1371/journal.pone.0176057. eCollection 2017.

The chemokine receptor CXCR4 is activated by its unique chemokine ligand CXCL12 and regulates many physiological and developmental processes such as hematopoietic cell trafficking. CXCR4 is also one of the main co-receptors for human immunodeficiency virus (HIV) entry. Dysfunction of the CXCL12/CXCR4 axis contributes to several human pathologies, including cancer and inflammatory diseases. Consequently, inhibition of CXCR4 activation is recognized as an attractive target for therapeutic intervention. In this regard, numerous agents modifying CXCR4 activity have been evaluated in in vitro experimental studies and pre-clinical models. Here, we evaluated a CXCL12 competition binding assay for its potential as a valuable initial screen for functional and competitive CXCR4 inhibitors. In total, 11 structurally diverse compounds were included in a side-by-side comparison of in vitro CXCR4 cell-based assays, such as CXCL12 competition binding, CXCL12-induced calcium signaling, CXCR4 internalization, CXCL12-guided cell migration and CXCR4-specific HIV-1 replication experiments. Our data indicated that agents that inhibit CXCL12 binding, i.e. the anti-CXCR4 peptide analogs T22, T140 and TC14012 and the small molecule antagonists AMD3100, AMD3465, AMD11070 and IT1t showed inhibitory activity with consistent relative potencies in all further applied CXCR4-related assays.

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