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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

  • Ibrutinib CAS# 936563-96-1 依鲁替尼

    Ibrutinib, also known as PCI-32765, is a potent and orally active BTK inhibitor. Ibrutinib binds to and inhibits BTK activity, preventing B-cell activation and B-cell-mediated signaling and inhibiting...
    Li, Xixiang; Wang, Aoli; Yu, Kailin; Qi, Ziping; Chen, Cheng; Wang, Wenchao; Hu, Chen; Wu, Hong; Wu, Jiaxin; Zhao, Zheng; Liu, Juan; Zou, Fengming; Wang, Li; Wang, Beilei; Wang, Wei; Zhang, Shanchun; Liu, Jing; Liu, Qingsong. Discovery of (R)-1-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)-2-(dimethylamino)ethanone (CHMFL-FLT3-122) as a Potent and Orally Available FLT3 Kinase Inhibitor for FLT3-ITD Positive Acute Myeloid Leukemia. Journal of Medicinal Chemistry. Volume 58. Issue 24. Pages 9625-9638. Journal; Online Computer File. (2015).

  • Tucatinib CAS# 937263-43-9 图卡蒂尼(伊尔比尼替尼,ONT-380)

    Tucatinib is a highly selective HER2 tyrosine kinase inhibitor that exhibits strong antiproliferative activity in HER2-positive cancer cell lines, including BT-474 and SK-BR-3, with IC₅₀ values in the...
    Synthesis and in vivo evaluation of [11C]tucatinib for HER2-targeted PET imagingBy: Muller, Marius; et alBioorganic & Medicinal Chemistry Letters (2023), 80, 129088

  • Pacritinib CAS# 937272-79-2 帕西替尼(SB1518)

    Pacritinib (SB1518) is an orally bioavailable multikinase inhibitor with selectivity for JAK2 and FLT3. In preclinical enzymatic assays, it inhibited JAK2 with an IC50 of ~23 nM and FLT3 with an IC50 ...
    Discovery of the Macrocycle 11-(2-Pyrrolidin-1-yl-ethoxy)-14,19-dioxa-5,7,26-triaza-tetracyclo[19.3.1.1(2,6).1(8,12)]heptacosa-1(25),2(26),3,5,8,10,12(27),16,21,23-decaene (SB1518), a Potent Janus Kinase 2/Fms-Like Tyrosine Kinase-3 (JAK2/FLT3) Inhibitor for the Treatment of Myelofibrosis and LymphomaBy: William, Anthony D.; et alJournal of Medicinal Chemistry (2011), 54(13), 4638-4658

  • Macimorelin Acetate CAS# 945212-59-9 醋酸马西瑞林

    Macimorelin Acetate is a ghrelin receptor agonist which exerts an anticonvulsant effect.
    Chen, Yonghan; Liu, Jian; Ma, Yaping; Yuan, Jiancheng. Process for preparation of macimorelin by solid phase peptide synthesis method. CN 105330720. (Assignee Hybio Pharmaceutical Co., Ltd., Peop. Rep. China)

  • Avutometinib CAS# 946128-88-7 RO5126766(CH5126766)抑制剂

    Avutometinib, also known as RO5126766 and CH5126766, is a protein kinase inhibitor specific for the Raf and MEK mitogen-activated protein kinases (MAPKs) with potential anti-neoplastic activity. Raf/M...
    Optimizing the Physicochemical Properties of Raf/MEK Inhibitors by Nitrogen ScanningBy: Aoki, Toshihiro; et alACS Medicinal Chemistry Letters (2014), 5(4), 309-314

  • Quizartinib CAS# 950769-58-1 奎扎替尼

    Quizartinib (AC220) is a potent, selective FLT3 inhibitor with sub-nanomolar biochemical potency (FLT3 ITD IC₅₀ ≈ 1–2 nM) and >10-fold selectivity over most kinases. In FLT3-ITD–positive AML cell line...
    Identification of N-(5-tert-Butyl-isoxazol-3-yl)-N'-{4-[7-(2-morpholin-4-yl-ethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl}urea Dihydrochloride (AC220), a Uniquely Potent, Selective, and Efficacious FMS-Like Tyrosine Kinase-3 (FLT3) InhibitorBy: Chao, Qi; et alJournal of Medicinal Chemistry (2009), 52(23), 7808-7816

  • Doxecitine CAS# 951-77-9 2’-脱氧胞苷

    Doxecitine (also known as SR-13668) is an orally bioavailable PI3K/Akt inhibitor. In vitro, it suppresses proliferation of a broad range of human tumor cell lines (colon, breast, prostate) with GI50 v...
    Gosselin G, Imbach JL, Bryant ML. β-L-2'-deoxy-nucleosides for the treatment of hepatitis B.US20100152126 (2010).

  • Florbetapir F-18 CAS# 956103-76-7 氟贝他吡[18F]

    Florbetapir F-18 is a PET agent for Abeta plaques.
    Liu, Yajing; Zhu, Lin; Ploessl, Karl; Choi, Seok Rye; Qiao, Hongwen; Sun, Xiaotao; Li, Song; Zha, Zhihao; Kung, Hank F. Optimization of automated radiosynthesis of [18F]AV-45: a new PET imaging agent for Alzheimer's disease. Nuclear Medicine and Biology. Volume 37. Issue 8. Pages 917-925. Journal. (2010).

  • Apalutamide CAS# 956104-40-8 阿帕他胺

    Apalutamide, also known as ARN-509 and JNJ-56021927 , is an androgen receptor antagonist with potential antineoplastic activity. ARN-509 binds to AR in target tissues thereby preventing androgen-induc...
    Pang, Xuehai; Wang, Yingwei; Chen, Yuanwei. Design, synthesis, and biological evaluation of deuterated apalutamide with improved pharmacokinetic profiles. Bioorganic & Medicinal Chemistry Letters. Volume 27. Issue 12. Pages 2803-2806. Journal; Online Computer File. (2017).

  • Sonidegib CAS# 956697-53-3 雷特格韦

    Sonidegib, also known as, erismodegib, LDE225, NVP-LDE225, is an orally bioavailable small-molecule Smoothened (Smo) antagonist with potential antineoplastic activity. Erismodegib selectively binds to...
    Reference: Wang, Deyin; Xu, Xin; Qi, Yuxin; Wang, Baolin; Zhang, Wei; Zhao, Yinlong. Preparation of Sonidegib and intermediate thereof. CN 109293649. (Xinfa Pharmaceutical Co., Ltd., Peop. Rep. China)

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