CCF0058981
(Synonyms: CCF981) 目录号 : GC63779
CCF0058981 (CCF981) 是一种 3-氯苯基类似物，一种非共价SARS-CoV-2 3CLpro (SC2) 抑制剂，IC50 为 68 nM。CCF0058981 抑制SC1 (SARS-CoV-1 3CLpro)，IC50 为 19 nM。CCF0058981 具有抗病毒功效，具有用于 COVID-19 研究的潜力。
Cas No.:2708934-53-4
Sample solution is provided at 25 µL, 10mM.
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Quality Control & SDS
- View current batch:
- Purity: >98.00%
- COA (Certificate Of Analysis)
- SDS (Safety Data Sheet)
- Datasheet
CCF0058981 (CCF981), 3-chlorophenyl analogue, is a noncovalent SARS-CoV-2 3CLpro (SC2) inhibitor with an IC50 of 68 nM. CCF0058981 inhibits SC1 (SARS-CoV-1 3CLpro) with an IC50 of 19 nM. CCF0058981 has antiviral efficacy and has the potential for COVID-19 research[1].
CCF0058981 (CCF981) has cytopathic effect (CPE) inhibition (EC50=497 nM) and plaque reduction (EC50=558 nM) in vitro viral replication[1]. CCF0058981 has the 50% cytotoxic concentration (CC50) in the CPE antiviral assay of >50 μM[1]. CCF0058981 has a T1/2 of 21.1 min, a CLlnt of 141 mL/min•kg in Human liver microsomes[1].
[1]. Sang Hoon Han, et al. Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro). J Med Chem. 2021 Aug 4;acs.jmedchem.1c00598.
| Cas No. | 2708934-53-4 | SDF | |
| 别名 | CCF981 | ||
| 分子式 | C24H19ClN6O | 分子量 | 442.9 |
| 溶解度 | DMSO : 25 mg/mL (56.45 mM; ultrasonic and adjust pH to 2 with HCl) | 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 | 2.2578 mL | 11.2892 mL | 22.5785 mL |
| 5 mM | 0.4516 mL | 2.2578 mL | 4.5157 mL |
| 10 mM | 0.2258 mL | 1.1289 mL | 2.2578 mL |
| 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 | 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。
3. 以上所有助溶剂都可在 GlpBio 网站选购。
Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CLpro)
J Med Chem 2022 Feb 24;65(4):2880-2904.PMID:34347470DOI:PMC8353992
Starting from the MLPCN probe compound ML300, a structure-based optimization campaign was initiated against the recent severe acute respiratory syndrome coronavirus (SARS-CoV-2) main protease (3CLpro). X-ray structures of SARS-CoV-1 and SARS-CoV-2 3CLpro enzymes in complex with multiple ML300-based inhibitors, including the original probe ML300, were obtained and proved instrumental in guiding chemistry toward probe compound 41 (CCF0058981). The disclosed inhibitors utilize a noncovalent mode of action and complex in a noncanonical binding mode not observed by peptidic 3CLpro inhibitors. In vitro DMPK profiling highlights key areas where further optimization in the series is required to obtain useful in vivo probes. Antiviral activity was established using a SARS-CoV-2-infected Vero E6 cell viability assay and a plaque formation assay. Compound 41 demonstrates nanomolar activity in these respective assays, comparable in potency to remdesivir. These findings have implications for antiviral development to combat current and future SARS-like zoonotic coronavirus outbreaks.