KHK-IN-1 (ketohexokinase inhibitor)是一种选择性、细胞膜渗透性的己酮糖激酶（KHK）抑制剂，IC50值为12nM。
Cas No.:1303469-70-6
Sample solution is provided at 25 µL, 10mM.
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KHK-IN-1 (ketohexokinase inhibitor) is a selective and cell membrane-permeable ketohexokinase (KHK) inhibitor with an IC50 value of 12nM [1]. KHK-IN-1 hydrochloride inhibits the activity of KHK by docking within the ATP-binding pocket of KHK, with a good solubility[2]. KHK-IN-1 hydrochloride has been widely used to inhibit the C. auris strain 0390 and prevent the formation of biofilms[3].
In vitro, KHK-IN-1 hydrochloride treatment for 4 days significantly inhibited the proliferation of NCI-N87 and HGC-27 cells, with IC50 values of 3.66μM and 2.31μM, respectively[4].
In vivo, KHK-IN-1 hydrochloride treatment via daily peritumoral injection of 100μl (50μM) for 14 days significantly inhibited tumor growth in the NCI-N87-xenograft mouse models, without affecting the body weight of the mice[4].
References:
[1] Maryanoff B E, O’Neill J C, McComsey D F, et al. Pyrimidinopyrimidine inhibitors of ketohexokinase: exploring the ring C2 group that interacts with Asp-27B in the ligand binding pocket[J]. Bioorganic & medicinal chemistry letters, 2012, 22(16): 5326-5329.
[2] Maryanoff B E, O'Neill J C, McComsey D F, et al. Inhibitors of ketohexokinase: discovery of pyrimidinopyrimidines with specific substitution that complements the ATP-binding site[J]. ACS medicinal chemistry letters, 2011, 2(7): 538-543.
[3] Ajetunmobi O H, Wall G, Vidal Bonifacio B, et al. High-throughput screening of the repurposing hub library to identify drugs with novel inhibitory activity against Candida albicans and Candida auris biofilms[J]. Journal of Fungi, 2023, 9(9): 879.
[4] Ma G, Liu S, Cai F, et al. Ketohexokinase-A deficiency attenuates the proliferation via reducing β-catenin in gastric cancer cells[J]. Experimental Cell Research, 2024, 438(1): 114038.
KHK-IN-1 (ketohexokinase inhibitor)是一种选择性、细胞膜渗透性的己酮糖激酶（KHK）抑制剂，IC50值为12nM[1]。KHK-IN-1 hydrochloride通过对接至KHK的ATP结合口袋内来抑制KHK活性，且具有良好溶解性[2]。KHK-IN-1 hydrochloride已被广泛用于抑制C. auris strain 0390并防止生物膜形成[3]。
在体外，KHK-IN-1 hydrochloride处理4天显著抑制了NCI-N87和HGC-27细胞的增殖，IC50值分别为 3.66μM和2.31μM[4]。
在体内，每日瘤周注射100µl（50μM）KHK-IN-1 hydrochloride，连续14天，显著抑制了NCI-N87异种移植小鼠模型中的肿瘤生长，且未影响小鼠体重[4]。
| Cell experiment [1]: | |
Cell lines | NCI-N87 cells |
Preparation Method | NCI-N87 cells were cultured in RPMI1640 medium supplemented with 10% fetal bovine serum (FBS) and 1% of penicillin/streptomycin at 37℃ in the presence of 5% CO2. Cells were plated onto a 96-well plate at a density of 1×104 cells/ml for 24h, and were treated with different concentrations of KHK-IN-1 hydrochloride (0, 1, 2, 3, 4, 5, and 6µM). After 4 days, cell viability was analyzed. |
Reaction Conditions | 0, 1, 2, 3, 4, 5, and 6µM; 4 days |
Applications | KHK-IN-1 hydrochloride treatment significantly reduced the cell viability of NCI-N87 cells in a dose-dependent manner. |
| Animal experiment [1]: | |
Animal models | Balb/c nude mice |
Preparation Method | Female Balb/c nude mice (5-week-old) were maintained under specific-pathogen-free (SPF) conditions. Five mice were held in each individually ventilated cage on a 12h/12h light/dark cycle with food and water ad libitum. The living status of mice was checked every day, and all the experiments were conducted after mice were housed for 7 days. 1.5×106 NCI-N87 cells were injected subcutaneously into Balb/c nude mice. When the tumor masses grew to approximate 50mm3, 100μl KHK-IN-1 hydrochloride (50μM) was peritumorally injected every day. The treatment duration was 14 days. The sizes of the tumor masses and the body weights of mice were measured every day. |
Dosage form | 50μM (100µl); once a day for 14 days; peritumoral injection |
Applications | KHK-IN-1 hydrochloride treatment inhibited tumor growth in the NCI-N87-xenograft mouse models, without affecting the body weight. |
References: | |
| Cas No. | 1303469-70-6 | SDF | |
| Canonical SMILES | CSC(C=CC=C1)=C1NC2=NC(N3CCNCC3)=NC4=C2N=CN=C4NCC5CC5 | ||
| 分子式 | C21H26N8S | 分子量 | 422.55 |
| 溶解度 | Soluble in DMSO | 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。 |
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| 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。 | ||
| 制备储备液 | |||
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1 mg | 5 mg | 10 mg |
| 1 mM | 2.3666 mL | 11.8329 mL | 23.6658 mL |
| 5 mM | 473.3 μL | 2.3666 mL | 4.7332 mL |
| 10 mM | 236.7 μL | 1.1833 mL | 2.3666 mL |
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| 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 | 只 |
| 第二步：请输入动物体内配方组成（配方适用于不溶于水的药物；不同批次药物配方比例不同，请联系GLPBIO为您提供正确的澄清溶液配方） | ||||||||||
| % DMSO % % Tween 80 % saline | ||||||||||
| 计算重置 | ||||||||||
计算结果:
工作液浓度： mg/ml；
DMSO母液配制方法： mg 药物溶于 μL DMSO溶液（母液浓度 mg/mL，
体内配方配制方法：取 μL DMSO母液，加入 μL PEG300，混匀澄清后加入μL Tween 80，混匀澄清后加入 μL saline，混匀澄清。
1. 首先保证母液是澄清的；
2.
一定要按照顺序依次将溶剂加入，进行下一步操作之前必须保证上一步操作得到的是澄清的溶液，可采用涡旋、超声或水浴加热等物理方法助溶。
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Quality Control & SDS
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- Purity: >98.00% Appearance: A solid
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