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(3R,4R)-A2-32-01 Sale

目录号 : GC39179

(3R,4R)-A2-32-01 (compound 2),抗毒力药物,是一种特异性的酪蛋白溶解蛋白蛋白酶 (ClpP) 抑制剂,EC50 值为 4.5 μM,并显示出可耐受的细胞毒性。

(3R,4R)-A2-32-01 Chemical Structure

Cas No.:1359752-95-6

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Sample solution is provided at 25 µL, 10mM.

产品文档

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产品描述

(3R,4R)-A2-32-01 (compound 2), an anti-virulence drug, is a specific caseinolytic protein proteases (ClpP) inhibitor with an EC50 of 4.5 μM, and shows a tolerable cytotoxicity[1].

[1]. Zeiler E, et al. Development and characterization of improved β-lactone-based anti-virulence drugs targetingClpP. Bioorg Med Chem. 2012 Jan 15;20(2):583-91.

Chemical Properties

Cas No. 1359752-95-6 SDF
Canonical SMILES O=C1O[C@H](CCC2=CC=CN=C2)[C@H]1CCCCCCCC=C
分子式 C19H27NO2 分子量 301.42
溶解度 DMSO: 200 mg/mL (663.53 mM) 储存条件 Store at -20°C
General tips 请根据产品在不同溶剂中的溶解度选择合适的溶剂配制储备液;一旦配成溶液,请分装保存,避免反复冻融造成的产品失效。
储备液的保存方式和期限:-80°C 储存时,请在 6 个月内使用,-20°C 储存时,请在 1 个月内使用。
为了提高溶解度,请将管子加热至37℃,然后在超声波浴中震荡一段时间。
Shipping Condition 评估样品解决方案:配备蓝冰进行发货。所有其他可用尺寸:配备RT,或根据请求配备蓝冰。

溶解性数据

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1 mg 5 mg 10 mg
1 mM 3.3176 mL 16.5881 mL 33.1763 mL
5 mM 0.6635 mL 3.3176 mL 6.6353 mL
10 mM 0.3318 mL 1.6588 mL 3.3176 mL
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计算

动物体内配方计算器 (澄清溶液)

第一步:请输入基本实验信息(考虑到实验过程中的损耗,建议多配一只动物的药量)
给药剂量 mg/kg 动物平均体重 g 每只动物给药体积 ul 动物数量
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Research Update

2-(3-{(3R,4R)-4-Methyl-3-[meth-yl(7H-pyrrolo-[2,3-d]pyrimidin-4-yl)amino]-piperidin-1-yl}oxetan-3-yl)aceto-nitrile monohydrate

Acta Crystallogr Sect E Struct Rep Online 2014 Mar 5;70(Pt 4):o382-3.PMID:24826108DOI:10.1107/S1600536814004449.

In the title compound, C18H24N6O·H2O, the piperidine ring adopts a chair conformation with an N-C-C-C torsion angle of 39.5 (5)° between the cis-related substituents. The pyrrole N-H group forms a water-mediated inter-molecular hydrogen bond to one of the N atoms of the annelated pyrimidine ring. The water mol-ecule connects two organic mol-ecules and is disorderd over two positions (occupancies of 0.48 and 0.52). The crystal packing shows zigzag chains of alternating organic and water mol-ecules running parallel to the a axis.

tert-Butyl N-[(3R,4R)-1-(2-cyano-acet-yl)-4-methyl-piperidin-3-yl]-N-methyl-carbamate

Acta Crystallogr Sect E Struct Rep Online 2013 May 22;69(Pt 6):o935.PMID:23795101DOI:10.1107/S1600536813013512.

The piperidine ring of the title compound, C15H25N3O3, adopts a slightly distorted chair conformation with the cis substituents displaying an N-C-C-C torsion angle of 43.0 (3)°. The cyano group (plane defined by C-C-C N atoms) is bent slightly out of the plane of the amide group by 13.3 (2)°. The carbamate group is oriented at a dihedral angle of 60.3 (5)° relative to the amide group.

(3R,4R,5R)-5-(Acetamido-meth-yl)-N-benzyl-3,4-dihy-droxy-tetra-hydro-furan-3-carboxamide

Acta Crystallogr Sect E Struct Rep Online 2010 Oct 9;66(Pt 11):o2750-1.PMID:21588955DOI:10.1107/S1600536810039589.

X-ray crystallographic analysis with Cu Kα radiation established the relative configurations of the stereogenic centers in the title compound, C(15)H(20)N(2)O(5), and clarified mechanistic ambiguities in the synthesis. The conformation of the five-membered ring approximates twisted, about a C-O bond. The absolute configuration of this carbon-branched dipeptide isostere was known based on the use of d-ribose as the starting material. Refinement of the Flack parameter gave an ambiguous result but the refined Hooft parameter is in agreement with the assumed (d-ribose) absolute structure. The crystal structure consists of N-H⋯O and O-H⋯O hydrogen-bonded bi-layers, with the terminal methyl and phenyl groups forming a hydro-phobic inter-layer inter-face. Some weak C-H⋯O inter-actions are also present.

1-De-oxy-1-fluoro-l-galactitol

Acta Crystallogr Sect E Struct Rep Online 2010 May 12;66(Pt 6):o1330.PMID:21579420DOI:10.1107/S1600536810016624.

The crystal structure unequivocally confirms the relative stereochemistry of the title compound, C(6)H(13)FO(5) [6-de-oxy-6-fluoro-d-galactitol or (2S,3R,4R,5S)-6-fluoro-hexane-1,2,3,4,5-penta-ol]. The absolute stereochemistry was determined from the use of d-galactose as the starting material. In the crystal, the molecules are linked by O-H⋯O and O-H⋯F hydrogen bonds, forming a three-dimensional network with each mol-ecule acting as a donor and acceptor for five hydrogen bonds.

5-{(2S,3R,4S,5S,6R)-3,4-Dihydr-oxy-6-hydroxy-meth-yl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydr-oxy-6-methyl-tetra-hydro-pyran-2-yloxy]tetra-hydro-pyran-2-yloxy}--7-hydr-oxy-2-(4-hydroxy-phen-yl)chromen-4-one monohydrate

Acta Crystallogr Sect E Struct Rep Online 2008 Sep 6;64(Pt 10):o1901.PMID:21201112DOI:10.1107/S1600536808027839.

In the title compound, C(27)H(30)O(14)·H(2)O, the hydroxy-phenyl ring makes a dihedral angle of 20.05 (11)° with the chromenone ring system. The crystal structure is stabilized by intra- and inter-molecular O-H⋯O hydrogen bonds. The absolute configuration was assigned on the basis of an analagous structure.