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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

  • Daridorexant CAS# 1505484-82-1

    Daridorexant, also known as Nemorexant and ACT541468, is a new dual orexin receptor antagonist, used in the treatment of Insomnia Disorder in Adult Patients. By specific binding to both orexin recepto...
    Assignee: Nanjing Zhihe Pharmaceutical Technology Co., Ltd.China, CN115925699 A 2023-04-07

  • Tolvaptan CAS# 150683-30-0 托伐普坦

    Tolvaptan is a selective, competitive vasopressin receptor 2 antagonist used to treat hyponatremia (low blood sodium levels) associated with congestive heart failure, cirrhosis, and the syndrome of in...
    Cordero-Vargas, Alejandro; Quiclet-Sire, Beatrice; Zard, Samir Z. A flexible approach for the preparation of substituted benzazepines: Application to the synthesis of tolvaptan. Bioorganic & Medicinal Chemistry. Volume 14. Issue 18. Pages 6165-6173. 2006.

  • Ezogabine CAS# 150812-12-7 瑞替加滨

    Ezogabine, also known as Retigabine, is an anticonvulsant used as an adjunctive treatment for partial epilepsies in treatment-experienced adult patients. The drug was developed by Valeant Pharmaceutic...
    Zhu, Lei; Wang, Jia-le; Wang, Pu-hai. Improved synthesis of retigabine. Zhongguo Yaowu Huaxue Zazhi. Volume 24. Issue 1. Pages 31-33, 77. Journal. (2014).

  • Pemigatinib CAS# 1513857-77-6 培米加替尼

    Pemigatinib (INCB054828) is a potent, ATP-competitive inhibitor of FGFR1–3, with IC₅₀ values of approximately 0.4, 0.4, and 1 nM, respectively, and minimal activity against FGFR4 (IC₅₀ ~30 nM). In vit...
    Discovery of Pemigatinib: A Potent and Selective Fibroblast Growth Factor Receptor (FGFR) InhibitorBy: Wu, Liangxing; et alJournal of Medicinal Chemistry (2021), 64(15), 10666-10679

  • Deuruxolitinib CAS# 1513883-39-0

    Deuruxolitinib (CP-543) demonstrates potent and selective bioactivity, functioning as a nanomolar-range inhibitor of Janus kinases JAK1 and JAK2 in vitro, with IC50 values of approximately 2.4 nM and ...
    Patent#: WO2022036030

  • Umbralisib CAS# 1532533-67-7

    Umbralisib is a dual inhibitor of PI3Kδ (phosphoinositide 3-kinase delta) and casein kinase 1 epsilon (CK1ε), enzymes involved in the regulation of cell survival and proliferation in hematologic malig...
    Patent#: WO2014006572

  • Voxilaprevir CAS# 1535212-07-7 伏西瑞韦


    Reference: Cagulada, Amy; Chan, Johann; Chan, Lina; Colby, Denise A.; Karki, Kapil Kumar; Kato, Darryl; Keaton, Katie Ann; Kondapally, Sudha; Levins, Chris; Littke, Adam; Martinez, Ruben; Pcion, Dominika; Reynolds, Troy; Ross, Bruce; Sangi, Michael; Schrier, Adam J.; Seng, Pamela; Siegel, Dustin; Shapiro, Nathan; Tang, Donald; Taylor, James G.; Tripp, Jonathan; Waltman, Andrew W.; Yu, Lawrence. Synthesis of an antiviral N-(3-ethyl)prolyl-1-aminocyclopropanecarboxylic acid peptide and new routes to its difluoromethylaminocyclopropanecarboxylic acid intermediate. Assignee Gilead Sciences, Inc., USA. US 20150175626. (2015).

  • Bexarotene CAS# 153559-49-0 蓓萨罗丁

    Bexarotene, also known as LGD-1069, is a synthetic retinoic acid agent with potential antineoplastic, chemopreventive, teratogenic and embryotoxic properties. Bexarotene selectively binds to and activ...
    Wagner, Carl E.; Jurutka, Peter W.; Marshall, Pamela A.; Groy, Thomas L.; van der Vaart, Arjan; Ziller, Joseph W.; Furmick, Julie K.; Graeber, Mark E.; Matro, Erik; Miguel, Belinda V.; Tran, Ivy T.; Kwon, Jungeun; Tedeschi, Jamie N.; Moosavi, Shahram; Danishyar, Amina; Philp, Joshua S.; Khamees, Reina O.; Jackson, Jevon N.; Grupe, Darci K.; Badshah, Syed L.; Hart, Justin W. Modeling, Synthesis and Biological Evaluation of Potential Retinoid X Receptor (RXR) Selective Agonists: Novel Analogues of 4-[1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)ethynyl]benzoic Acid (Bexarotene). Journal of Medicinal Chemistry. Division of Mathematical and Natural Sciences, New College of Interdisciplinary Arts and Sciences. Arizona State University. Glendale, USA 85306. Volume 52. Issue 19. Pages 5950-5966. 2009

  • Abiraterone Acetate CAS# 154229-18-2 乙酸阿比特龙酯

    Abiraterone acetate is an FDA approved drug, and is an orally active acetate ester of the steroidal compound abiraterone with antiandrogen activity. Abiraterone acetate was approved by the U.S. Food a...
    Madhra, Mukesh Kumar; Sriram, Hari Mohan; Inamdar, Murad; Sharma, Mukesh Kumar; Prasad, Mohan; Joseph, Sony. Improved Procedure for Preparation of Abiraterone Acetate. Organic Process Research & Development. Volume 18. Issue 4. Pages 555-558. Journal; Online Computer File. (2014).

  • Alvimopan CAS# 156053-89-3 爱维莫潘

    Alvimopan, also known as HSDB-7704 and LY246736, is a drug which behaves as a peripherally acting μ-opioid antagonist. With limited ability to cross the blood–brain barrier, many of the undesirable si...
    Ravilla, Lokesh; Venkata subba Naidu, N.; Dogra, Shalini; Umrao, Deepmala; Yadav, Prem N.; Biswas, Ansuman; Michael, Daliah; Sekar, Kanagaraj; Nagarajan, Kuppuswamy Journal of Medicinal Chemistry Volume 60 Issue 15 Pages 6733-6750 Journal 2017

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