864677-55-4|IT1t|IT1t|No data available-范德生物科技公司

IT1t

NMR下载 COA and HPLC MSDS下载
names：
IT1t
CAS号：
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)是一种选择性的CXCR4拮抗剂，在钙动员试验中IC50值为1.1 nM，可能作为抗HIV药物有用。

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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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中文别名	IT1t(864677-55-4); N，N′-二环己基氨基甲硫基硫酸（5，6-二氢-6，6-二甲基咪唑并[2，1-b]噻唑-3-基）甲基酯； 1092776-63-0（HCl盐）； N，N′-二环己基氨基甲硫氨酸（5，6-二氢-6，6-二甲基咪唑并[2，1-b]噻唑-3-基）甲基酯;
英文别名	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号	864677-55-4
SMILES	CC1（C）N = C2SC = C（CS / C（NC3CCCCC3）= N \ C4CCCCC4）N2C1
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
闪点 FP	274.2±32.9 °C
熔点 Melting point	No data available
沸点 Boiling point	529.8±60.0 °C at 760 mmHg
Polarizability极化度	46.8±0.5 10-24cm3
密度 Density	1.3±0.1 g/cm3
蒸汽压 Vapor Pressure	0.0±1.4 mmHg at 25°C
溶解度Solubility
性状	Solid
储藏条件 Storage conditions	-20℃冰柜请根据产品建议的存储条件进行存储,Please store the product under the recommended condition sin the description.

IT1t(864677-55-4)实验注意事项：
1.实验前需戴好防护眼镜，穿戴防护服和口罩，佩戴手套，避免与皮肤接触。
2.实验过程中如遇到有毒或者刺激性物质及有害物质产生，必要时实验操作需要手套箱内完成以免对实验人员造成伤害
3.实验后产生的废弃物需分类存储，并交于专业生物废气物处理公司处理，以免造成环境污染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试剂,IT1t杂质,IT1t中间体,IT1t密度,IT1t溶解度,IT1t旋光度,IT1t闪点,IT1t购买,IT1t熔点,

产品说明	(864677-55-4)IT1t是高效的CXCR4拮抗剂；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)是抗艾滋病毒剂。
Application2
Application3

IT1t(864677-55-4)药理学：

IT1t是一种选择性的CXCR4拮抗剂，在钙动员试验中IC50值为1.1 nM，可能作为抗HIV药物有用。

警示图
危险性	warning
危险性警示	Not available
安全声明	H303吞入可能有害+H313皮肤接触可能有害+H2413吸入可能对身体有害
安全防护	P264处理后彻底清洗+P280戴防护手套/穿防护服/戴防护眼罩/戴防护面具+P305如果进入眼睛+P351用水小心冲洗几分钟+P338取出隐形眼镜（如果有）并且易于操作,继续冲洗+P337如果眼睛刺激持续+P2393获得医疗建议/护理
备注	实验过程中防止吸入、食入，做好安全防护

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)参考文献：

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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