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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

  • Vipivotide tetraxetan CAS# 1702967-37-0

    Vipivotide tetraxetan (^177Lu-PSMA-617) is a radioligand targeting prostate-specific membrane antigen (PSMA) for selective delivery of β-emitting lutetium-177 to prostate cancer cells. In preclinical ...
    Reference: Targeted radiopharmaceuticals for the diagnosis and treatment of prostate cancerAssignees: Bayer AS; Bayer Aktiengesellschaft Inventors: Cuthbertson, Alan; Boehnke, NielsWorld Intellectual Property OrganizationPatent Number WO2021013978

  • Avapritinib CAS# 1703793-34-3 阿泊替尼

    Avapritinib is a selective, orally available small-molecule inhibitor of KIT and PDGFRA receptor tyrosine kinases, with strongest activity against PDGFRA exon 18 mutations, including the D842V substit...
    CN110950872

  • Aprepitant CAS# 170729-80-3 阿瑞吡坦

    Aprepitant is a small molecule, high-affinity substance P antagonist (SPA) with antiemetic activity. Crossing the blood brain barrier, aprepitant binds selectively to the human substance P/neurokinin ...
    Brands, Karel M. J.; Payack, Joseph F.; Rosen, Jonathan D.; Nelson, Todd D.; Candelario, Alexander; Huffman, Mark A.; Zhao, Matthew M.; Li, Jing; Craig, Bridgette; Song, Zhiguo J.; Tschaen, David M.; Hansen, Karl; Devine, Paul N.; Pye, Philip J.; Rossen, Kai; Dormer, Peter G.; Reamer, Robert A.; Welch, Christopher J.; Mathre, David J.; Tsou, Nancy N.; McNamara, James M.; Reider, Paul J.Efficient Synthesis of NK1 Receptor Antagonist Aprepitant Using a Crystallization-Induced Diastereoselective Transformation. Journal of the American Chemical Society. Volume 125. Issue 8. Pages 2129-2135. 2003.

  • Sepiapterin CAS# 17094-01-8 墨蝶呤

    Sepiapterin is a natural precursor of tetrahydrobiopterin (BH4), a critical cofactor for nitric oxide synthases and aromatic amino acid hydroxylases. In vitro, sepiapterin restores intracellular BH4 a...
    Patent#: WO2013168693

  • Aliskiren CAS# 173334-58-2 阿利克仑半富马酸盐

    Aliskiren is a direct renin inhibitor. Its indication is essential (primary) hypertension.
    A convergent synthesis of the renin inhibitor CGP60536B; Sandham, D. A.; Taylor, R. J.; Carey, J. S.; Fassler, A.; Tetrahedron Letters; Volume 41; Issue 51; Pages 10091-10094; Journal; 2000

  • Atrasentan CAS# 173937-91-2 (2R,3R,4S)-4-(1,3-苯并二氧戊环-5-基)-1-[2-(二丁基氨基)-2-氧代乙基]-2-(4-甲氧基苯基)吡咯烷-3-羧酸

    Atrasentan is a selective endothelin-A (ET_A) receptor antagonist developed primarily for cardiovascular and renal indications, particularly diabetic nephropathy and prostate cancer. In preclinical st...
    Organocatalytic enantioselective conjugate addition of nitromethane to benzylidene-2-benzoyl acetate: asymmetric synthesis of ABT - 627, an endothelin receptor antagonistBy: Hajra, Saumen; et alFrontiers in Chemistry (Lausanne, Switzerland) (2020), 8, 135

  • Maribavir CAS# 176161-24-3 BENZIMIDAVIR 苯并咪唑核苷

    Maribavir, also known as 1263W-94; BW-1263W-94; GW-1263; GW-257406X; SHP-620; VP-41263; BW-1263W94, is an UL97 kinase inhibitor potentially for the treatment of cytomegalovirus (CMV) infection. The me...
    Patent#: WO2024081308

  • Abametapir CAS# 1762-34-1 5 5'-二甲基-2,2'-联吡啶

    Abametapir, a metalloproteinase inhibitor, demonstrated potent pediculicidal activity in preclinical studies. In vitro assays showed abametapir lotion (0.74–1% w/v) achieved >95% mortality of Pediculu...
    Reference:High-yield synthesis of 5,5'-dimethyl-2,2'-bipyridine and 5,5''-dimethyl-2,2':6',2''-terpyridine and some bifunctionalization reactions using N-bromosuccinimide. By: Schubert, Ulrich S.; et al, Synthesis (1999), (5), 779-782

  • Ambrisentan CAS# 177036-94-1 安倍生坦

    Ambrisentan, also known as BSF-208075 and LU-208075, is a drug indicated for use in the treatment of pulmonary hypertension. Ambrisentan, which relaxes those muscles, is an endothelin receptor antagon...
    Isolation, identification, characterization, synthesis and quality control strategy of new process-related impurities in ambrisentan; Feng, Wei-Dong; Zhuo, Song-Ming; Zhang, Fu-Li Journal of Pharmaceutical and Biomedical Analysis Volume 165 Pages 325-337 Journal; 2019

  • Remibrutinib CAS# 1787294-07-8

    Remibrutinib (LOU064) is a highly selective, covalent Bruton’s tyrosine kinase (BTK) inhibitor developed by Novartis for autoimmune and inflammatory disorders. In vitro, Remibrutinib exhibits potent i...
    Discovery of LOU064 (Remibrutinib), a Potent and Highly Selective Covalent Inhibitor of Bruton's Tyrosine KinaseBy: Angst, Daniela; et alJournal of Medicinal Chemistry (2020), 63(10), 5102-5118

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