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化工数据库中心是化学化工领域科学研究与产业创新的重要基础设施。它通过系统化、标准化的方式,将分散的化合物信息、物化性质、化学反应、安全数据等资源整合为可检索、可计算、可复用的结构化数据资产,为科研人员、工程师和决策者提供高效的数据支撑。覆盖学科:有机化学、无机化学、高分子化学、分析化学与光谱学、物理化学、环境化学、天然产物与药物化学、应用化学及工业化学等.在传统科研模式下,研究人员需要耗费大量时间进行文献查找、数据整理和验证。系统化、结构化的数据库能够大幅提升这一效率:科研人员可以在同一平台上完成物质信息查询、结构检索、性质数据获取,形成高效的工作流。,化工数据库正从“数据仓储”向“智能引擎”演进。在AI与大数据深度融合的时代背景下,高质量、可溯源、标准化的化工数据库,将成为驱动新材料发现、新药研发、新工艺开发的关键力量。
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数据库发展方向

1. 智能化融合:发展数据挖掘、集成、分析、可视化及人工智能工具,实现数据与文献、模型、计算等资源的有机融合,促进领域数智驱动科研新范式变革.
2. 标准化体系建设:以统一的数据标准管理体系为基础,系统整合全链条多源异构数据,聚焦高价值业务需求,精准构建结构合理、标注规范、语义清晰的数据资源.
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合成工艺路线中心

  • Dabigatran etexilate mesylate CAS# 872728-81-9 甲磺酸达比加群酯

    Dabigatran etexilate, also known as BIBR 1048MS, is a direct thrombin inhibitor. Dabigatran is used to prevent strokes in those with atrial fibrillation not caused by heart valve issues, as well as de...
    Devarasetty, Sitaramaiah; Janni, Ravi; Nunna, Rambabu; Suraparaju, Raghu Ram. An improved process for the preparation of Dabigatran Etexilate mesylate and synthesis of its impurities. Pharma Chemica. Volume 10. Issue 4. Pages 127-148. Journal; Online Computer File. (2018).

  • Ivacaftor CAS# 873054-44-5 依伐卡托

    Ivacaftor, also known as VX-770, is a drug used to treat cystic fibrosis in people with certain mutations in the cystic fibrosis transmembrane conductance regulator (CFTR) gene, who account for 4–5% c...
    Reference: Zhang, Rui; Han, Guanyu; Jiang, Luobin; Shen, Yao; Yang, Rui; Mao, Yongjun; Wang, Hang. An Efficient Synthesis of Ivacaftor. Journal of Heterocyclic Chemistry. Volume 54. Issue 6. Pages 3169-3173. Journal; Online Computer File. (2017).

  • Crizotinib CAS# 877399-52-5 克唑替尼

    Crizotinib, also known as PF-02341066, is an orally bioavailable agent belonging to the class of c-met/hepatocyte growth factor receptor (HGFR) tyrosine kinase inhibitors with potential antineoplastic...
    Cui, J. Jean; Tran-Dube, Michelle; Shen, Hong; Nambu, Mitchell; Kung, Pei-Pei; Pairish, Mason; Jia, Lei; Meng, Jerry; Funk, Lee; Botrous, Iriny; McTigue, Michele; Grodsky, Neil; Ryan, Kevin; Padrique, Ellen; Alton, Gordon; Timofeevski, Sergei; Yamazaki, Shinji; Li, Qiuhua; Zou, Helen; Christensen, James; Mroczkowski, Barbara; Bender, Steve; Kania, Robert S.; Edwards, Martin P. Structure Based Drug Design of Crizotinib (PF-02341066), a Potent and Selective Dual Inhibitor of Mesenchymal-Epithelial Transition Factor (c-MET) Kinase and Anaplastic Lymphoma Kinase (ALK). Journal of Medicinal Chemistry. Volume 54. Issue 18. Pages 6342-6363. Journal; Online Computer File. (2011).

  • Artesunate CAS# 88495-63-0 青蒿琥酯; 青蒿脂

    Artesunate, a semisynthetic derivative of artemisinin, has demonstrated broad preclinical bioactivity against malaria and cancer. In murine Plasmodium berghei models, artesunate reduced parasitemia by...
    Continuous synthesis of artemisinin-derived medicinesBy: Gilmore, Kerry; et alChemical Communications (Cambridge, United Kingdom) (2014), 50(84), 12652-12655

  • Edaravone CAS# 89-25-8 依达拉奉

    Edaravone, also known as Radicut and MCI-186, is a novel potent free radical scavenger that has been clinically used to reduce the neuronal damage following ischemic stroke. Edaravone exerts neuroprot...
    MacLean, Mark A.; Diez-Cecilia, Elena; Lavery, Christopher B.; Reed, Mark A.; Wang, Yanfei; Weaver, Donald F.; Stradiotto, Mark. Diversification of edaravone via palladium-catalyzed hydrazine cross-coupling: Applications against protein misfolding and oligomerization of beta-amyloid. Bioorganic & Medicinal Chemistry Letters. Department of Chemistry. Dalhousie University. Halifax, Can. B3H 4R2. Volume 26. Issue 1. Pages 100-104. 2016.

  • Trifarotene CAS# 895542-09-3 曲法罗汀

    Trifarotene is a gamma retinoic acid receptor agonist. Trifarotene is in development as a topical cream for the treatment of skin disorders, including acne vulgaris, cutaneous t-cell lymphoma and lame...
    Reference: Biadatti, Thibaud; Dumais, Laurence; Soulet, Catherine; Talano, Sandrine; Daver, Sebastien. Preparation of [1,1':3',1'']terphenyl-4-carboxylic acid and esters a novel ligands modulating retinoic acid receptors (RAR), and use thereof in human medicine and in cosmetics. Assignee Galderma Research & Development, S.N.C., Fr. WO 2006066978. (2016).

  • Tirbanibulin CAS# 897016-82-9 5-[4-[2-(4-吗啉基)乙氧基]苯基]-N-(苯基甲基)-2-吡啶乙酰胺

    Tirbanibulin (KX2-391 or KXB-964) is a synthetic, dual-action inhibitor of Src kinase signaling and tubulin polymerization. In preclinical biochemical assays, it inhibited Src kinase activity with an ...
    Discovery of Novel Dual Mechanism of Action Src Signaling and Tubulin Polymerization Inhibitors (KX2-391 and KX2-361)By: Smolinski, Michael P.; et alJournal of Medicinal Chemistry (2018), 61(11), 4704-4719

  • Fostamatinib CAS# 901119-35-5 福他替尼

    Fostamatinib, also known as R 788 and R-935788, is an orally active, potent and selective Syk kinase inhibitor with potential anti-inflammatory and immunomodulating activities. Fostamatinib is also a ...
    Felfer, Ulfried; Giselbrecht, Karl-Heinz; Wolberg, Michael. Synthesis of N4-(2,2-dimethyl-4-[(dihydrogen phosphonoxy)-3-oxo-5-pyrido[1,4]oxazin-6-yl]-5-fluoro-N2-(3,4,5-trimethoxyphenyl))-2,4-pyrimidinediamine disodium salt. Assignee Rigel Pharmaceuticals, Inc., USA. WO 2011002999. (2011).

  • Crisaborole CAS# 906673-24-3 克立硼罗

    Crisaborole, also known as AN-2728, is a topically administered, boron-containing, anti-inflammatory compound that inhibits PDE4 activity and thereby suppresses the release of TNFalpha, IL-12, IL-23 a...
    Reference: Akama T, Baker SJ, Zhang YK, Hernandez V, Zhou H, Sanders V, Freund Y, Kimura R, Maples KR, Plattner JJ. Discovery and structure-activity study of a novel benzoxaborole anti-inflammatory agent (AN2728) for the potential topical treatment of psoriasis and atopic dermatitis. Bioorg Med Chem Lett. 2009 Apr 15;19(8):2129-32. doi: 10.1016/j.bmcl.2009.03.007. Epub 2009 Mar 9. PubMed PMID: 19303290.

  • Semaglutide CAS# 910463-68-2 索玛鲁肽

    Semaglutide, Long-acting human GLP-1 analog. Semaglutide seems to be more effective the other GLP-1Ras.
    Reference: Ji Shengli. Method for preparing semaglutide by solid-liquid combination. CN 108059666. (Faming Zhuanli Shenqing (2018))

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