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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

  • Abrocitinib CAS# 1622902-68-4 (cis-isomer) PF-04965842(阿布罗替尼)

    Abrocitinib, an oral selective Janus kinase 1 (JAK1) inhibitor, showed potent preclinical activity in modulating cytokine signaling relevant to inflammatory diseases. In enzymatic assays, it inhibited...
    Identification of N-{cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide (PF-04965842): A Selective JAK1 Clinical Candidate for the Treatment of Autoimmune DiseasesBy: Vazquez, Michael L. ; Kaila, Neelu; Strohbach, Joseph W.; Trzupek, John D.; Brown, Matthew F.; et alJournal of Medicinal Chemistry (2018), 61(3), 1130-1152

  • Fingolimod CAS# 162359-55-9 芬戈莫德

    Fingolimod is used to treat multiple sclerosis, and has antineoplastic activity.
    Shaikh, Rizwan S.; Schilson, Stefanie S.; Wagner, Stefan; Hermann, Sven; Keul, Petra; Levkau, Bodo; Schaefers, Michael; Haufe, Guenter. Synthesis and Evaluation of Fluorinated Fingolimod (FTY720) Analogues for Sphingosine-1-Phosphate Receptor Molecular Imaging by Positron Emission Tomography. Journal of Medicinal Chemistry. Volume 58. Issue 8. Pages 3471-3484. Journal; Online Computer File. (2015).

  • Temsirolimus CAS# 162635-04-3 西罗莫司脂化物

    Temsirolimus is an ester analog of rapamycin. Temsirolimus binds to and inhibits the mammalian target of rapamycin (mTOR), resulting in decreased expression of mRNAs necessary for cell cycle progressi...
    Gu, Jianxin; Ruppen, Mark E.; Raveendranath, Panolil; Chew, Warren; Shaw, Chia-Cheng. Production of rapamycin 42-ester with 2,2-bis(hydroxymethyl)propionic acid (CCI-779) and its proline analog. Assignee Wyeth, USA. US 20050234086. (2005).

  • Sofpironium bromide CAS# 1628106-94-4

    Sofpironium, also known as BBI-4000, belongs to a class of drugs called ‘anticholinergics,’ which exert their effect by blocking the action of acetylcholine, a chemical that transmits signals within t...
    Patent#: WO2018026869

  • Pafolacianine CAS# 1628423-76-6

    Pafolacianine, also known as OTL0038 and OTL-38, is a folate receptor-directing imaging agent. OTL0038 accumulated at sites of inflammation in animal models. OTL-0038 displays high affinity and speci...
    A first-in-class fully modified version of miR-34a with outstanding stability, activity, and anti-tumor efficacyBy: Abdelaal, Ahmed M.; et alOncogene (2023), 42(40), 2985-2999

  • Vimseltinib CAS# 1628606-05-2

    Vimseltinib, also known as DCC-3014, is a potent and orally active inhibitor of the tyrosine kinase receptor colony stimulating factor 1 receptor (CSF1R; CSF-1R; C-FMS; CD115; M-CSFR), with potential...
    Discovery of vimseltinib (DCC-3014), a highly selective CSF1R switch-control kinase inhibitor, in clinical development for the treatment of Tenosynovial Giant Cell Tumor (TGCT)By: Caldwell, Timothy M.; et alBioorganic & Medicinal Chemistry Letters (2022), 74, 128928

  • Fezolinetant CAS# 1629229-37-3 非唑奈坦

    Fezolinetant, also known as ESN-364, is Neurokinin-3 (NK-3) receptor antagonist which has been optimized for use in women’s health, and is being developed for sex-hormone related disorders such as end...
    Optimization of Novel Antagonists to the Neurokinin-3 Receptor for the Treatment of Sex-Hormone Disorders (Part II)By: Hoveyda, Hamid R.; et alACS Medicinal Chemistry Letters (2015), 6(7), 736-740

  • Rezafungin Acetate CAS# 1631754-41-0

    Rezafungin acetate (CD101) is a next-generation echinocandin antifungal that inhibits fungal β-(1,3)-D-glucan synthase. In preclinical enzyme assays, it blocked glucan synthesis with IC₅₀ values in th...
    Benzylic Dehydroxylation of Echinocandin Antifungal Drugs Restores Efficacy against Resistance Conferred by Mutated Glucan SynthaseBy: Logviniuk, Dana ; et alJournal of the American Chemical Society (2022), 144(13), 5965-5975

  • Mavacamten CAS# 1642288-47-8 玛伐凯泰

    Mavacamten (MYK-461) is a first-in-class, selective small-molecule inhibitor of cardiac myosin ATPase developed for hypertrophic cardiomyopathy. In preclinical studies, it reduced myosin-actin cross-b...
    Process for preparing Mavacamten and process intermediateInventors: Ricci, Benedetta; et alWorld Intellectual Property OrganizationPatent Number#WO2025027567

  • Fosnetupitant chloride HCl CAS# 1643757-72-5 盐酸磷奈妥匹坦*

    Fosnetupitant is a neurokinin receptor antagonist. Neurokinin 1 (NK1) receptor antagonists (RAs) are a class of drug used to treat nausea and vomiting associated with chemotherapy. Aprepitant, casopit...
    Fadini, Luca; Manini, Peter; Pietra, Claudio; Giuliano, Claudio; Lovati, Emanuela; Cannella, Roberta; Venturini, Alessio; Stella, Valentino. (Assignee: Helsinn Healthcare SA, Switz). Substituted 4 - phenyl - pyridines for the treatment of nk-1 receptor related diseases. WO2013082102 (2013).

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