497836-10-9|D77|D77|-范德生物科技公司

D77

NMR下载 COA and HPLC MSDS下载
names：
D77
CAS号：
497836-10-9
MDL Number：
MF(分子式)： C28H22BrNO7S MW(分子量)： 596.45
EINECS: Reaxys Number:
Pubchem ID:6007633 Brand:BIOFOUNT

D77(497836-10-9)是一种抗HIV-1抑制剂，通过作用于整合酶与细胞LEDGF / p75的相互作用，D77抑制HIV-1（IIIB）复制，作用于MT-4细胞时，EC50值23.8μg/ ml（C8166细胞时，EC50值5.03μg/ ml）

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YZM000696-5mg	5mg	>97%	¥ 3543.00	¥ 3543.00		Backorder	- +	¥ 0.00
YZM000696-2mg	2mg	>97%	¥ 2274.68	¥ 2274.68		2-3天	- +	¥ 0.00

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中文别名	D77(497836-10-9);D77化合物;D77; D 77; D-77；4-[（5-溴-4-{（Z）-[2,4-二氧代-3-（2-氧代-2-苯基乙基）-1,3-噻唑烷丁-5-亚烷基]甲基] -2-乙氧基苯氧基）甲基]苯甲酸;4-（（5-溴-4-（（2,4-二氧-3-（2-氧代-2-苯基乙基）-1,3-噻唑烷-5-亚甲基）甲基）-2-乙氧基苯氧基）甲基）苯甲酸酸;
英文别名	D77(497836-10-9); D 77; D-77; 4-[(5-Bromo-4-{(Z)-[2,4-dioxo-3-(2-oxo-2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl}-2-ethoxyphenoxy)methyl]benzoic acid;4-((5-bromo-4-((2,4-dioxo-3-(2-oxo-2-phenylethyl)-1,3-thiazolidin-5-ylidene)methyl)-2-ethoxyphenoxy)methyl)benzoic acid;D77 compound;
CAS号	497836-10-9
SMILES	O=C(O)C1=CC=C(COC2=CC(Br)=C(/C=C(SC(N3CC(C4=CC=CC=C4)=O)=O)/C3=O)C=C2OCC)C=C1
Inchi	InChI=1S/C28H22BrNO7S/c1-2-36-23-12-20(21(29)14-24(23)37-16-17-8-10-19(11-9-17)27(33)34)13-25-26(32)30(28(35)38-25)15-22(31)18-6-4-3-5-7-18/h3-14H,2,15-16H2,1H3,(H,33,34)/b25-13-
InchiKey	UZYMVECXXFVCGS-MXAYSNPKSA-N
分子式 Formula	C28H22BrNO7S
分子量 Molecular Weight	596.45
闪点 FP	415.2±35.7 °C
熔点 Melting point	No data available
沸点 Boiling point	762.9±70.0 °C at 760 mmHg
Polarizability极化度	58.6±0.5 10-24cm3
密度 Density	1.5±0.1 g/cm3
蒸汽压 Vapor Pressure	0.0±2.7 mmHg at 25°C
溶解度Solubility
性状	固体粉末Solid
储藏条件 Storage conditions	储存在-20°C

D77(497836-10-9)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：D77试剂,D77杂质,D77中间体,D77密度,D77溶解度,D77旋光度,D77结构式,D77购买,D77闪点,D77熔点,

产品说明	D77(497836-10-9)是一种抗HIV-1抑制剂，通过作用于整合酶与细胞LEDGF / p75的相互作用，D77抑制HIV-1（IIIB）复制，作用于MT-4细胞时，EC50值23.8μg/ ml（C8166细胞时，EC50值5.03μg/ ml）
Introduction	D77(497836-10-9)is antiIV inhibitor targeting the interaction between integrase and cellular LEDGF/p75.
Application1	D77 inhibits HIV(IIIB) replication by EC50 value of 23.8 μg/ml in MT cell (5.03 μg/ml for C8166 cells).IC50 value: 23.8 μg/ml (EC50, in MT cell ), 5.03 μg/ml (EC50, in C8166 cell)
Application2	D77是抗HIV-1抑制剂，可抑制HIV-1（IIIB）复制（EC50 = 23.8μM）
Application3

D77(497836-10-9)药理学：

※D77是一种抗HIV-1抑制剂，通过作用于整合酶与细胞LEDGF / p75的相互作用，D77抑制HIV-1（IIIB）复制，作用于MT-4细胞时，EC50值23.8μg/ ml（C8166细胞时，EC50值5.03μg/ ml）

※D77是抗HIV-1抑制剂，靶向整合酶和细胞LEDGF / p75之间的相互作用。D77在MT-4细胞中的EC50值为23.8μg/ ml，抑制HIV-1（IIIB）复制（对于C8166细胞为5.03μg/ ml）。IC50值：23.8μg/ ml（在MT-4细胞中为EC50），5.03μg/ ml（在C8166细胞中为EC50）目标：体外HIV-1：D77对HIV-1整合酶催化核心具有高度特异性的结合亲和力与未处理D77的细胞相比，D77引起浓度依赖性的α-半乳糖苷酶活性急剧下降。D77揭示了对IN与IBD相互作用的显着抑制活性.

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

one benzoic acid derivative, functions as a novel anti-HIV-1 inhibitor targeting the interaction between integrase and cellular LEDGF/p75. Biochem Biophys Res Commun. 2008 Oct 10;375(1):139-144.

Insight into the inhibitory mechanism and binding mode between D77 and HIV-1 integrase by molecular modeling methods.Journal of biomolecular structure & dynamics21875151 2011-10-01

Inhibitors of the interactions between HIV-1 IN and the cofactor LEDGF/p75.ChemMedChem 21506277 2011-07-04

D77, one benzoic acid derivative, functions as a novel anti-HIV-1 inhibitor targeting the interaction between integrase and cellular LEDGF/p75.Biochemical and biophysical research communications.18691

D77, one benzoic acid derivative, functions as a novel anti-HIV-1 inhibitor targeting the interaction between integrase and cellular LEDGF/p75 PMID 18691555; Biochemical and biophysical research commu

D77(497836-10-9)参考文献：

1、Insight into the inhibitory mechanism and binding mode between D77 and HIV-1 integrase by molecular modeling methods
Ping Li 1, Jian Jun Tan, Ming Liu, Xiao Yi Zhang, Wei Zu Chen, Cun Xin Wang

Abstract Integrase is an essential enzyme in the life cycle of Human immunoficiency virus type 1 (HIV-1) and also an important target for designing integrase inhibitors. In this paper, the binding modes between the wild type integrase core domain (ICD) and the W131A mutant ICD with the benzoic acid derivative--D77 were investigated using the molecular docking combined with molecular dynamics (MD) simulations. The result of MD simulations showed that the W131A substitution affected the flexibility of the region 150-167 in both the monomer A and B of the mutant type ICD. In principle, D77 interacted with the residues around the Lens Epithelium-Derived Growth Factor (LEDGF/p75) binding site which is nearby the HIV-1 integrase dimer interface. However, the specific binding modes for D77-wild type integrase and D77-mutant integrase systems are various. According to the binding mode of D77 with the wild type ICD, D77 can effectively intervene with the binding of LEDGF/p75 to integrase due to a steric hindrance effect around the LEDGF/p75 binding site. In addition, we found that D77 might also affect its inhibitory action by reducing the flexibility of the region 150-167 of integrase. Through energy decomposition calculated with the Molecular Mechanics Generalized Born Surface Area approach to estimate the binding affinity, it seems likely that W131 and E170 are indispensable for the ligand binding, as characterized by the largest binding affinity. All the above results are consistent with the experimental data, providing us with some helpful information not only for the understanding of the mechanism of this kind of inhibitor but also for the rational drug design.

2、Inhibitors of the interactions between HIV-1 IN and the cofactor LEDGF/p75
Laura De Luca 1, Stefania Ferro, Francesca Morreale, Sara De Grazia, Alba Chimirri

Abstract The replication cycle of human immunodeficiency virus type 1 (HIV-1) is a complex multistep process that depends on both viral and host cell factors. The nuclear protein lens epithelium-derived growth factor (LEDGF/p75) is a multidomain protein, present in host cells, which plays an important role in the integration process. LEDGF/p75 not only binds HIV-1 integrase (IN) at its IN binding domain (IBD) but also contains several motifs that function in DNA and chromatin binding. The demonstrated importance of the association between IN and LEDGF/p75 in HIV-1 integration suggests the possibility that this protein-protein interaction (PPI) could be exploited as an antiviral target. We describe herein the progress to date in developing inhibitors of this promising target.

3、D77, one benzoic acid derivative, functions as a novel anti-HIV-1 inhibitor targeting the interaction between integrase and cellular LEDGF/p75
Li Du 1, Yaxue Zhao, Jing Chen, Liumeng Yang, Yongtang Zheng, Yun Tang, Xu Shen, Hualiang Jiang Affiliations expand

Abstract Integration of viral-DNA into host chromosome mediated by the viral protein HIV-1 integrase (IN) is an essential step in the HIV-1 life cycle. In this process, Lens epithelium-derived growth factor (LEDGF/p75) is discovered to function as a cellular co-factor for integration. Since LEDGF/p75 plays an important role in HIV integration, disruption of the LEDGF/p75 interaction with IN has provided a special interest for anti-HIV agent discovery. In this work, we reported that a benzoic acid derivative, 4-[(5-bromo-4-{[2,4-dioxo-3-(2-oxo-2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl}-2-ethoxyphenoxy)methyl]benzoic acid (D77) could potently inhibit the IN-LEDGF/p75 interaction and affect the HIV-1 IN nuclear distribution thus exhibiting antiretroviral activity. Molecular docking with site-directed mutagenesis analysis and surface plasmon resonance (SPR) binding assays has clarified possible binding mode of D77 against HIV-1 integrase. As the firstly discovered small molecular compound targeting HIV-1 integrase interaction with LEDGF/p75, D77 might supply useful structural information for further anti-HIV agent discovery.

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