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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.
3. 开放共享生态:开展数据提供方、使用方和服务方生态体系建设,实现多元主体间数据共享、共用、共治。.
4. 多模态数据处理:构建“全模态数据治理平台+高质量数据服务”一体化解决方案,提升非结构化数据处理能力.

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合成工艺路线中心

  • Larotrectinib CAS# 1223403-58-4 拉罗替尼

    Larotrectinib, also known as ARRY-470 and LOXO-101, is an orally bioavailable, potent, ATP-competitive inhibitor of TRKA, TRKB, and TRKC. LOXO-101 has IC50 values in the low nanomolar range for inhibi...
    Reference: Ji, Min; Liu, Haidong; Zong, Xi; Li, Rui; Wan, Guangpeng; Wang, Dongdong; Yang, Su; Yu, Wenyuan; Zhang, Ying; Hu, Haiyan. Preparation method and intermediate of Larotrectinib. Assignee Suzhou Southeast Pharmaceuticals Co., Ltd., Peop. Rep. China. CN 107987082. (2018).

  • Cefiderocol CAS# 1225208-94-5 头孢德罗

    Cefiderocol, also known as S-649266, is a potent siderophore cephalosporin antibiotic with a catechol moiety on the 3-position side chain. S-649266 shows potent in vitro activity against the non-ferme...
    Reference: Aoki, Toshiaki; Yoshizawa, Hidenori; Yamawaki, Kenji; Yokoo, Katsuki; Sato, Jun; Hisakawa, Shinya; Hasegawa, Yasushi; Kusano, Hiroki; Sano, Masayuki; Sugimoto, Hideki; Nishitani, Yasuhiro; Sato, Takafumi; Tsuji, Masakatsu; Nakamura, Rio; Nishikawa, Toru; Yamano, Yoshinori. Cefiderocol (S-649266), A new siderophore cephalosporin exhibiting potent activities against Pseudomonas aeruginosa and other gram-negative pathogens including multi-drug resistant bacteria: Structure activity relationship. European Journal of Medicinal Chemistry. Volume 155. Pages 847-868. Journal; Online Computer File. (2018).

  • Alosetron Hydrochloride CAS# 122852-69-1 盐酸阿洛司琼

    Alosetron is a potent and selective 5-HT3 receptor antagonist. Alosetron blocks the actions of serotonin at 5-HT3 sites in the peripheral nervous system, particularly on enteric and nociceptive sensor...
    Pan, Li; Ji, Lei; Zheng, Yulin; Huang, Shaolin; Cheng, Maosheng. Improved process for the synthesis of Alosetron hydrochloride. Zhongguo Yaowu Huaxue Zazhi. Volume 12. Issue 4. Pages 222-224. 2002.

  • Siponimod CAS# 1230487-00-9 辛波莫德

    Siponimod, also known as BAF-312, is a a potent and orally selective S1P Receptor Modulator with EC50 value of 0.39nM for S1P1 receptors and 0.98nM for S1P5 receptors, respectively. Development of sph...
    Reference: Pan, Shifeng; Gray, Nathanael S.; Gao, Wenqi; Mi, Yuan; Fan, Yi; Wang, Xing; Tuntland, Tove; Che, Jianwei; Lefebvre, Sophie; Chen, Yu; Chu, Alan; Hinterding, Klaus; Gardin, Anne; End, Peter; Heining, Peter; Bruns, Christian; Cooke, Nigel G.; Nuesslein-Hildesheim, Barbara. Discovery of BAF312 (Siponimod), a Potent and Selective S1P Receptor Modulator. ACS Medicinal Chemistry Letters. Volume 4. Issue 3. Pages 333-337. Journal; Online Computer File. (2013).

  • Abemaciclib CAS# 1231929-97-7 阿贝西利

    Abemaciclib, also known as LY2835219, is orally available cyclin-dependent kinase (CDK) inhibitor that targets the CDK4 (cyclin D1) and CDK6 (cyclin D3) cell cycle pathway, with potential antineoplast...
    Reference:Chan ED. Combination of anti-human VEGFR2 antibody and abemaciclib for treatment of non-small cell lung cancer. WO 2015130540 (2015).

  • Clofarabine CAS# 123318-82-1 克罗拉滨

    Clofarabine is a second generation purine nucleoside analog with antineoplastic activity. Clofarabine is phosphorylated intracellularly to the cytotoxic active 5'-triphosphate metabolite, which inhibi...
    Cen, Yana; Sauve, Anthony A. Efficient Syntheses of Clofarabine and Gemcitabine From 2-Deoxyribonolactone. Nucleosides, Nucleotides & Nucleic Acids. Department of Pharmacology. Weill Medical College of Cornell University. New York, USA. Volume 29. Issue 2. Pages 113-122. 2010

  • Tenapanor CAS# 1234423-95-0

    Tenapanor, also known as AZD-1722 and RDX 5791, is an inhibitor of the sodium-proton (Na(+)/H(+)) exchanger NHE3, which plays a prominent role in sodium handling in the gastrointestinal tract and kidn...
    Reference: Richter, Jindrich; Dammer, Ondrej; Krejcik, Lukas; Hejtmankova, Ludmila; Lustig, Petr; Dousa, Michal. Preparation of tenapanor free base and its salts. Assignee Zentiva K.S., Czech Rep. WO 2019091503. (2019).

  • Netarsudil CAS# 1254032-66-0 奈他地尔游离碱

    Netarsudil, also known as AR-11324, is a Rho-associated protein kinase inhibitor. Netarsudil is potential useful for treating glaucoma and​/or reducing intraocular pressure. Netarsudil Increases Outfl...
    Reference: Sturdivant, Jill M.; Delong, Mitchell A.; Chambournier, Gilles; Pamment, Michael G.; Fedij, Victor. Process for the preparation of kinase inhibitors and intermediates thereof. WO 2017086941. (Assignee Aerie Pharmaceuticals, Inc., USA)

  • Gilteritinib CAS# 1254053-43-4 吉瑞替尼

    Gilteritinib, also known as ASP2215, is a potent FLT3/AXL inhibitor, which showed potent antileukemic activity against AML with either or both FLT3-ITD and FLT3-D835 mutations. In invitro, among the 7...
    Reference: Yue, Qinglei; Zhou, Zhiguo; Gao, Qiang; Zheng, Baofu. Preparation of Gilteritinib derivatives as inhibitors of FLT3-Axl. Assignee Shanghai Haoyuan Medchemexpress Co., Ltd., Peop. Rep. China. CN 106083821. (2016).

  • Alectinib CAS# 1256580-46-7 艾乐替尼

    Alectinib, also known as AF802, or CH5424802 or RO5424802, is a potent, selective, and orally available ALK inhibitor with a unique chemical scaffold, showing preferential antitumor activity against c...
    Reference: Xu, Xuenong. Alectinib preparation method. CN 104402862. (Assignee Suzhou Miracpharma Technology Co., Ltd., Peop. Rep. China)

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