229005-80-5|TAK-779|TAK-779|MFCD05662319-范德生物科技公司

TAK-779

NMR下载 COA and HPLC MSDS下载
names：
TAK-779
CAS号：
229005-80-5
MDL Number： MFCD05662319
MF(分子式)： C33H39ClN2O2 MW(分子量)： 531.13
EINECS:No data available Reaxys Number:No data available
Pubchem ID:183789 Brand:BIOFOUNT

TAK-779(229005-80-5)是趋化因子受体CCR2和CCR5的有效双重拮抗剂，在CCR5处IC50 = 1.4 nM，在CCR2处IC50 = 2.3 nM。已经研究了CCR2和CCR5的拮抗剂（例如TAK-779）用于治疗病毒，类风湿性关节炎，多发性硬化症和癌症。CCR5特别针对抗HIV治疗，因为HIV进入细胞需要趋化因子共受体CCR5和CXCR4。

货品编码	规格	纯度	价格 (¥)	现价(¥)	特价(¥)	库存描述	数量	总计 (¥)
YZM000626-10mg	10mg	99.73%	¥ 1873.00	¥ 1873.00		2-3天	- +	¥ 0.00
YZM000626-5mg	5mg	99.73%	¥ 1004.25	¥ 1004.25		2-3天	- +	¥ 0.00

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中文别名	TAK-779(229005-80-5),N，N-二甲基-N-（4-（（（（2-（4-甲基苯基）-6,7-二氢-5H-苯并环庚烯-8-基）羰基）氨基）苄基）四氢-2H-吡喃-4-氯化铵;N-（（4-（（（（6,7-dihydro-2-（4-methylphenyl）-5H-benzocyclohepten-8-yl）羰基）氨基）苯基）甲基）四氢-N，N-二甲基-2H-吡喃-4-氯化铵;达779;
英文别名	TAK-779(229005-80-5);TAK 779;N,N-dimethyl-N-(4-(((2-(4-methylphenyl)-6,7-dihydro-5H-benzocyclohepten-8-yl)carbonyl)amino)benzyl)tetrahydro-2H-pyran-4-aminium chloride;N-((4-(((6,7-dihydro-2-(4-methylphenyl)-5H-benzocyclohepten-8-yl)carbonyl)amino)phenyl)methyl)tetrahydro-N,N-dimethyl-2H-pyran-4-aminium chloride;
CAS号	229005-80-5
SMILES	C[N+](C)(CC1=CC=C(NC(C2=CC3=CC(C4=CC=C(C)C=C4)=CC=C3CCC2)=O)C=C1)C5CCOCC5.[Cl-]
Inchi	InChI=1S/C33H38N2O2.ClH/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32;/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3;1H
InchiKey	VDALIBWXVQVFGZ-UHFFFAOYSA-N
分子式 Formula	C33H39ClN2O2
分子量 Molecular Weight	531.13
闪点 FP	No data available
熔点 Melting point	No data available
沸点 Boiling point	No data available
Polarizability极化度	No data available
密度 Density	No data available
蒸汽压 Vapor Pressure	No data available
溶解度Solubility	生物体外In Vitro:DMSO溶解度≥ 25 mg/mL(47.07 mM)H2O : 16.66 mg/mL(31.37 mM;Need ultrasonic and warming)*"≥" means soluble可溶, but saturation unknown溶解度未知.
性状	白色至米色固体粉末,Power
储藏条件 Storage conditions	2-8°摄氏度

TAK-779(229005-80-5)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:TAK-779试剂,TAK-779杂质,TAK-779中间体,TAK-779密度,TAK-779溶解度,TAK-779旋光度,TAK-779闪点,TAK-779购买,

产品说明	(229005-80-5)TAK-779 是一种有效的选择性的非肽类CCR5和CXCR3拮抗剂,对CCR5的Ki值是1.1nM,同时可以有效地,选择性地抑制R5 HIV-1,在 MAGI-CCR5 细胞中,EC50和EC90值分别是1.2nM和5.7nM
Introduction	(229005-80-5)TAK79 is a potent and selective nonpeptide antagonist of CCR5andCXCR3, with aKiof ?1.1 nM for CCR5, and effectively and selectively inhibitsR5 HIV,
Application1	withEC50andEC90of ?1.2 nM and 5.7 nM, respectively, in MAGICR5 cells.
Application2
Application3

TAK-779(229005-80-5）药理学：
TAK-779是CCR5受体拮抗剂可以抑制或阻断CCR5受体活性的化合物和药物。TAK-779是一种高效且选择性的非肽CCR5拮抗剂，在结合试验中的IC50值为1.4nM。TAK-779还抑制了巨噬细胞（M）嗜性HIV-1（Ba-L株）在两种MAGI中的复制-CCR5细胞和PBMC的EC50值分别为1.2和3.7 nM； IC50值：1.4 nM；靶标：CCR5；体外：TAK-779，一种小分子非肽化合物（Mr 531.13），拮抗RANTES（在激活，正常T细胞表达和分泌时受到调节）与表达CCR5的中国仓鼠卵巢细胞的结合，并在纳摩尔浓度下阻断CCR5介导的Ca2 +信号传导。TAK-779对β趋化因子受体的抑制作用似乎对CCR5具有特异性，因为该化合物在较小程度上拮抗CCR2b，但不影响CCR1，CCR3或CCR4。所以，TAK-779对R5 HIV-1复制具有很强的选择性抑制作用，而对宿主细胞无任何细胞毒性。该化合物抑制R5的复制。

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

Baba M, et al. A small-molecule, nonpeptide CCR5 antagonist with highly potent and selective anti-HIV-1 activity. Proc Natl Acad Sci U S A. 1999 May 11;96(10):5698-703.

Takama Y, et al. Effects of a calcineurin inhibitor, FK506, and a CCR5/CXCR3 antagonist, TAK-779, in a rat small intestinal transplantation model. Transpl Immunol. 2011 Jul;25(1):49-55.

Ni J, et al. The chemokine receptor antagonist, TAK-779, decreased experimental autoimmune encephalomyelitis by reducing inflammatory cell migration into the central nervous system, without affecting

Gao P, et al. The unique target specificity of a nonpeptide chemokine receptor antagonist: selective blockade of two Th1 chemokine receptors CCR5 and CXCR3. J Leukoc Biol. 2003 Feb;73(2):273-80.

Effects of a calcineurin inhibitor, FK506, and a CCR5/CXCR3 antagonist, TAK-779, in a rat small intestinal transplantation model PMID 21515370; Transplant immunology 2011 Jul; 25(1):49-55

TAK-779(229005-80-5)参考文献：

1.CXCR3拮抗剂VUF10085与不同于广谱拮抗剂TAK-779的螺旋内部位结合。
Nedjai B1, Viney JM, Li H, Hull C, Anderson CA, Horie T, Horuk R, Vaidehi N, Pease JE. Br J Pharmacol. 2015 Apr;172(7):1822-33. doi: 10.1111/bph.13027. Epub 2015 Feb 10.
BACKGROUND AND PURPOSE: The chemokine receptor CXCR3 is implicated in a variety of clinically important diseases, notably rheumatoid arthritis and atherosclerosis. Consequently, antagonists of CXCR3 are of therapeutic interest. In this study, we set out to characterize binding sites of the specific low MW CXCR3 antagonist VUF10085 and the broad spectrum antagonist TAK-779 which blocks CXCR3 along with CCR2 and CCR5.

2.通过后期铃木-宫浦交叉偶联对TAK-779的4-甲基苯基部分进行各种修饰。
Junker A1, Schepmann D, Yamaguchi J, Itami K, Faust A, Kopka K, Wagner S, Wünsch B. Org Biomol Chem. 2014 Jan 7;12(1):177-86. doi: 10.1039/c3ob41873a. Epub 2013 Nov 12.
Chemokine receptor 5 (CCR5) antagonists provide a new therapeutic approach in the treatment of HIV-1 (AIDS). TAK-779 displays high affinity and selectivity for the CCR5 receptor and serves as a lead compound for the development of further antagonists. In order to increase the oral bioavailability replacement of the quaternary ammonium structure by a tertiary amine and modification of the 4-methylphenyl moiety were envisaged. Herein, a new synthetic strategy for the development of TAK-779 analogs by late stage diversification is reported. The Suzuki-Miyaura cross-coupling reactions allowed various modifications of the central amide building block 3 at the end of the synthesis leading to compounds 2f and 2h with a promising CCR5 binding affinity.

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