105637-50-1

• 常用中文名：ML-9盐酸盐
• 常用英文名：ML-9
• CAS号：105637-50-1
• 分子式：C₁₅H₁₈Cl₂N₂O₂S
• 分子量：361.287
• 相关类别： 信号通路 细胞骨架 肌球蛋白
• 发布时间：2018-12-25 10:48:43
• 更新时间：2024-01-11 11:54:28
• ML-9 是 Akt 激酶的选择性强效抑制剂,可抑制肌球蛋白轻链激酶 (MLCK) 和基质相互作用分子1 (STIM1) 的活性。 ML-9 抑制 MLCK,PKA 和 PKC 活性,Ki 值分别为 4、32 和 54 μM。 ML-9 通过刺激自噬小体的形成并抑制其降解来诱导自噬 (autophagy)。

名称

• 中文名: 1-(5-氯萘-1-磺酰基)-1H-六氢-1,4-二吖庚因盐酸盐
• 英文名: 1-(5-Chloronaphthalenesulfonyl)-1H-hexahydro-1,4-diazepine, Hydrochloride
• 中文别名: 1-(5-氯萘-1-磺酰基)-1H-六氢-1,4-二氮杂卓盐酸盐; ML-9盐酸盐
• 英文别名: 1H-1,4-Diazepine, 1-[(5-chloro-1-naphthalenyl)sulfonyl]hexahydro-, hydrochloride (1:1); 1-[(5-Chloro-1-naphthyl)sulfonyl]-1,4-diazepane hydrochloride (1:1); 1-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepane,hydrochloride; MFCD00065525

物化性质

• 沸点: 508.8ºC at 760mmHg
• 熔点: 196-200ºC
• 分子式: C₁₅H₁₈Cl₂N₂O₂S
• 分子量: 361.287
• 闪点: 261.5ºC
• 精确质量: 360.046600
• PSA: 57.79000
• LogP: 4.62670
• 外观性状: 结晶固体
• 蒸汽压: 1.79E-10mmHg at 25°C
• 储存条件:

  密封储存，储存于阴凉、干燥的库房。冷藏温度为2-8ºC。

• 稳定性:

  常温常压下稳定。

• 分子结构:

  1、摩尔折射率：无可用的

  2、摩尔体积（cm³/mol）：无可用的

  3、等张比容（90.2K）：无可用的

  4、表面张力（dyne/cm）：无可用的

  5、介电常数：无可用的

  6、极化率（10^-24cm³）：无可用的

  7、单一同位素质量：360.046603 Da

  8、标称质量：360 Da

  9、平均质量：361.2866 Da

• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:2

  3.氢键受体数量:4

  4.可旋转化学键数量:2

  5.互变异构体数量:无

  6.拓扑分子极性表面积57.8

  7.重原子数量:22

  8.表面电荷:0

  9.复杂度:451

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:2

• 更多:

  1. 性状：白色粉末

  2. 密度（g/mL,25℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：196-200

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC，48mmHg）：未确定

  7. 折射率(n20/D)：未确定

  8. 闪点（ºC）：未确定

  9. 比旋光度（º）：未确定

  10. 自燃点或引燃温度（ºC）：未确定

  11. 蒸气压（mmHg,20ºC）：未确定

  12. 饱和蒸气压（kPa,25ºC）：未确定

  13. 燃烧热（KJ/mol）：未确定

  14. 临界温度（ºC）：未确定

  15. 临界压力（KPa）：未确定

  16. 油水（辛醇/水）分配系数的对数值：未确定

  17. 爆炸上限（%,V/V）：未确定

  18. 爆炸下限（%,V/V）：未确定

  19. 溶解性：溶于乙醇

生物活性

• 描述: ML-9 是 Akt 激酶的选择性强效抑制剂,可抑制肌球蛋白轻链激酶 (MLCK) 和基质相互作用分子1 (STIM1) 的活性。 ML-9 抑制 MLCK,PKA 和 PKC 活性,Ki 值分别为 4、32 和 54 μM。 ML-9 通过刺激自噬小体的形成并抑制其降解来诱导自噬 (autophagy)。
• 相关类别:
  研究领域 >> 癌症
  信号通路 >> 细胞骨架 >> 肌球蛋白
• 体外研究: ML9(0-100 μM；0-24 h)不降低心肌细胞活力,50-100 μM显著诱导细胞死亡[2]。ML9(50μM；1-4小时)显著提高caspase-3的裂解水平,使STIM1蛋白水平降低约42%[2]。细胞活力测定[1]细胞系：新生大鼠心室肌细胞(NRVM)细胞浓度：0、10、50和100μM培养时间：0、1、4、8和24小时结果：50-100μM浓度下细胞活力降低。凋亡分析[1]细胞系：新生大鼠心室肌细胞(NRVM)细胞浓度：50μM孵育时间：1、4、8小时结果：通过坏死和凋亡诱导心肌细胞死亡。
• 参考文献:

  [1]. Ito S, et al. ML-9, a myosin light chain kinase inhibitor, reduces intracellular Ca2+ concentration in guinea pig trachealis.Eur J Pharmacol. 2004 Feb 23;486(3):325-33.

  [2]. Shaikh S, et al. The STIM1 inhibitor ML9 disrupts basal autophagy in cardiomyocytes by decreasing lysosome content.Toxicol In Vitro. 2018 Apr;48:121-127.

  [3]. Kondratskyi A1, et al.Identification of ML-9 as a lysosomotropic agent targeting autophagy and cell death.Cell Death Dis. 2014 Apr 24;5:e1193.

MSDS

Section1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE Product identifiers Product name: ML-9 CAS-No.: 105637-50-1 Section2. HAZARDS IDENTIFICATION Classification of the substance or mixture Not a hazardous substance or mixture according to Regulation (EC) No. 1272/2008. This substance is not classified as dangerous according to Directive 67/548/EEC. Label elements The product does not need to be labelled in accordance with EC directives or respective national laws. Other hazards - none Section3. COMPOSITION/INFORMATION ON INGREDIENTS Substances Synonyms: 1-(5-Chloronaphthalene-1-sulfonyl)-1H-hexahydro-1,4- diazepinehydrochloride Formula: C15H17ClN2O2S · HCl Molecular Weight: 361,29 g/mol Section4. FIRST AID MEASURES Description of first aid measures If inhaled If breathed in, move person into fresh air. If not breathing, give artificial respiration. In case of skin contact Wash off with soap and plenty of water. In case of eye contact Flush eyes with water as a precaution. If swallowed Never give anything by mouth to an unconscious person. Rinse mouth with water. Most important symptoms and effects, both acute and delayed To the best of our knowledge, the chemical, physical, and toxicological properties have not been thoroughly investigated. Indication of any immediate medical attention and special treatment needed no data available Section5. FIREFIGHTING MEASURES Extinguishing media Suitable extinguishing media Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide. Special hazards arising from the substance or mixture Carbon oxides, nitrogen oxides (NOx), Sulphur oxides, Hydrogen chloride gas Advice for firefighters Wear self contained breathing apparatus for fire fighting if necessary. Further information no data available Section6. ACCIDENTAL RELEASE MEASURES Personal precautions, protective equipment and emergency procedures Avoid dust formation. Avoid breathing vapors, mist or gas. Environmental precautions Do not let product enter drains. Methods and materials for containment and cleaning up Sweep up and shovel. Keep in suitable, closed containers for disposal. Reference to other sections For disposal see section 13. Section7. HANDLING AND STORAGE Precautions for safe handling Provide appropriate exhaust ventilation at places where dust is formed. Conditions for safe storage, including any incompatibilities Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Recommended storage temperature: 2 - 8 °C Specific end uses no data available Section8. EXPOSURE CONTROLS/PERSONAL PROTECTION Control parameters Components with workplace control parameters Exposure controls Appropriate engineering controls General industrial hygiene practice. Personal protective equipment Eye/face protection Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU). Skin protection The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the standard EN 374 derived from it. Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique (without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands. Body Protection Choose body protection in relation to its type, to the concentration and amount of dangerous substances, and to the specific work-place., The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Respiratory protection Respiratory protection is not required. Where protection from nuisance levels of dusts are desired, use type N95 (US) or type P1 (EN 143) dust masks. Use respirators and components tested and approved under appropriate government standards such as NIOSH (US) or CEN (EU). Section9. PHYSICAL AND CHEMICAL PROPERTIES Information on basic physical and chemical properties a) AppearanceForm: powder b) Odourno data available c) Odour Thresholdno data available d) pHno data available e) Melting point/freezingno data available point f) Initial boiling point and no data available boiling range g) Flash pointno data available h) Evaporation rateno data available i) Flammability (solid, gas) no data available j) Upper/lowerno data available flammability or explosive limits k) Vapour pressureno data available l) Vapour densityno data available m) Relative densityno data available n) Water solubilityno data available o) Partition coefficient: n- no data available octanol/water p) Autoignitionno data available temperature q) Decompositionno data available temperature r) Viscosityno data available s) Explosive propertiesno data available t) Oxidizing propertiesno data available Other safety information no data available Section10. STABILITY AND REACTIVITY Reactivity no data available Chemical stability no data available Possibility of hazardous reactions no data available Conditions to avoid no data available Incompatible materials no data available Hazardous decomposition products Other decomposition products - no data available Section11. TOXICOLOGICAL INFORMATION Information on toxicological effects Acute toxicity no data available Skin corrosion/irritation no data available Serious eye damage/eye irritation no data available Respiratory or skin sensitization no data available Germ cell mutagenicity no data available Carcinogenicity IARC:No component of this product present at levels greater than or equal to 0.1% is identified as probable, possible or confirmed human carcinogen by IARC. Reproductive toxicity no data available Specific target organ toxicity - single exposure no data available Specific target organ toxicity - repeated exposure no data available Aspiration hazard no data available Potential health effects InhalationMay be harmful if inhaled. May cause respiratory tract irritation. IngestionMay be harmful if swallowed. SkinMay be harmful if absorbed through skin. May cause skin irritation. EyesMay cause eye irritation. Signs and Symptoms of Exposure To the best of our knowledge, the chemical, physical, and toxicological properties have not been thoroughly investigated. Additional Information RTECS: Not available Section12. ECOLOGICAL INFORMATION Toxicity no data available Persistence and degradability no data available Bioaccumulative potential no data available Mobility in soil no data available Results of PBT and vPvB assessment no data available Other adverse effects no data available Section13. DISPOSAL CONSIDERATIONS Waste treatment methods Product Offer surplus and non-recyclable solutions to a licensed disposal company. Contaminated packaging Dispose of as unused product. Section14. TRANSPORT INFORMATION UN number ADR/RID: -IMDG: -IATA: - UN proper shipping name ADR/RID: Not dangerous goods IMDG: Not dangerous goods IATA:Not dangerous goods Transport hazard class(es) ADR/RID: -IMDG: -IATA: - Packaging group ADR/RID: -IMDG: -IATA: - Environmental hazards ADR/RID: noIMDG Marine pollutant: noIATA: no Special precautions for user no data available Section15. REGULATORY INFORMATION This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006. Safety, health and environmental regulations/legislation specific for the substance or mixture no data available Chemical Safety Assessment The above information is believed to be correct but does not purport to be all inclusive and shall be used only as a guide. The information in this document is based on the present state of our knowledge and is applicable to the product with regard to appropriate safety precautions. It does not represent any SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 个人防护装备: Eyeshields;Gloves;type N95 (US);type P1 (EN143) respirator filter
• 危害码 (欧洲): Xi
• 危险品运输编码: NONH for all modes of transport
• 海关编码: 2933990090

海关

海关编码	2933990090
中文概述	2933990090. 其他仅含氮杂原子的杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素	品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
Summary	2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%