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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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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.
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合成工艺路线中心

  • Adefovir Dipivoxil CAS# 142340-99-6 阿德福韦酯

    Adefovir dipivoxil (trade names Preveon and Hepsera) is an antiviral acyclic nucleoside phosphonate (ANP) analog. It is a dipivoxil formulation of adefovir, a nucleoside reverse transcriptase inhibito...
    Roux, Loic; Priet, Stephane; Payrot, Nadine; Weck, Clement; Fournier, Maelenn; Zoulim, Fabien; Balzarini, Jan; Canard, Bruno; Alvarez, Karine. Ester prodrugs of acyclic nucleoside thiophosphonates compared to phosphonates: Synthesis, antiviral activity and decomposition study. European Journal of Medicinal Chemistry. Volume 63. Pages 869-881. 2013.

  • Nerandomilast CAS# 1423719-30-5

    Nerandomilast, also known as BI-1015550, is a potent PDE4 inhibitor that displays anti-inflammatory activity. BI 1015550 shows a preferential enzymatic inhibition of PDE4B. In vitro, BI 1015550 inhibi...
    Development of a Scalable Asymmetric Process for the Synthesis of Selective PDE4B Inhibitor Nerandomilast (BI 1015550)By: Frutos, Rogelio P.; et alOrganic Process Research & Development (2024), 28(9), 3745-3751

  • Piflufolastat CAS# 1423758-00-2 N-(1S)-1-羧基-5-(6-氟-3-吡啶基)羰基胺新戊基氨基酰-L-谷氨酸

    Piflufolastat F19 (DCFPyL, non-radioactive analog of ^18F-DCFPyL) is a high-affinity ligand for prostate-specific membrane antigen (PSMA) used to characterize binding and pharmacologic properties inde...
    18F-LABELED PEPTIDE LIGANDS USEFUL IN PET AND CERENKOV LUMINESCENCE IMAGINGAssignee: Cornell UniversityInventor: Babich, John W.World Intellectual Property OrganizationPatent#WO2019126497

  • Febuxostat CAS# 144060-53-7 非布索坦

    Febuxostat, also known as Uloric and TMX-67, is a xanthine oxidase inhibitor used to treat_x000D_ hyperuricemia and chronic gout.
    Process for the preparation of febuxostat and salts thereof; Birari, Dilip Ramdas; Rao, Dharmaraj Ramachandra; Kankan, Rajendra Narayanrao; Assignee Cipla Limited, India; Curtis, Philip Anthony 2011; Patent Information; Jun 23, 2011; WO 2011073617 A1

  • Voxelotor CAS# 1446321-46-5 伏塞洛托

    Voxelotor, also known as GBT-440, is a hemoglobin S allosteric modulator. GBT440 Inhibits Sickling of Sickle Cell Trait Blood Under In Vitro Conditions Mimicking Strenuous Exercise. GBT440 increases h...
    Reference: Metcalf, Brian; Chuang, Chihyuan; Dufu, Kobina; Patel, Mira P.; Silva-Garcia, Abel; Johnson, Carl; Lu, Qing; Partridge, James R.; Patskovska, Larysa; Patskovsky, Yury; Almo, Steven C.; Jacobson, Matthew P.; Hua, Lan; Xu, Qing; Gwaltney, Stephen L.; Yee, Calvin; Harris, Jason, Morgan, Bradley P.; James, Joyce; Xu, Donghong; Hutchaleelaha, Athiwat; Paulvannan, Kumar; Oksenberg, Donna; Li, Zhe. Discovery of GBT440, an Orally Bioavailable R-State Stabilizer of Sickle Cell Hemoglobin. ACS Medicinal Chemistry Letters. Volume 8. Issue 3. Pages 321-326. Journal; Online Computer File. (2017).

  • Acoramidis CAS# 1446711-81-4 3-[3-[(3,5-二甲基-1h-吡哧唑-4-基)丙氧]-4-氟苯甲酸

    Acoramidis (AG10) is a potent, selective, orally bioavailable stabilizer of transthyretin (TTR). In preclinical biochemical assays, it bound TTR with high affinity (Kd₁ ~5 nM) and prevented dissociati...
    AG10 inhibits amyloidogenesis and cellular toxicity of the familial amyloid cardiomyopathy-associated V122I transthyretinBy: Penchala, Sravan C.; et alProceedings of the National Academy of Sciences of the United States of America (2013), 110(24), 9992-9997, S9992/1-S9992/23

  • Futibatinib CAS# 1448169-71-8

    Futibatinib, also known as TAS-120 is an orally bioavailable inhibitor of the fibroblast growth factor receptor (FGFR) with potential antineoplastic activity. FGFR inhibitor TAS-120 selectively and ir...
    This synthetic route was from WO2015008844

  • Ivosidenib CAS# 1448347-49-6 艾伏尼布

    Ivosidenib, also known as AG-120 and RG-120, is an orally available inhibitor of isocitrate dehydrogenase type 1 (IDH1), with potential antineoplastic activity. Ivosidenib specifically inhibits a muta...
    Reference: Popovici-Muller, Janeta; Lemieux, Rene M.; Artin, Erin; Saunders, Jeffrey O.; Salituro, Francesco G.; Travins, Jeremy; Cianchetta, Giovanni; Cai, Zhenwei; Zhou, Ding; Cui, Dawei; Chen, Ping; Straley, Kimberly; Tobin, Erica; Wang, Fang; David, Muriel D.; Penard-Lacronique, Virginie; Quivoron, Cyril; Saada, Veronique; de Botton, Stephane; Gross, Stefan; Dang, Lenny; Yang, Hua; Utley, Luke; Chen, Yue; Kim, Hyeryun; Jin, Shengfang; Gu, Zhiwei; Yao, Gui; Luo, Zhiyong; Lv, Xiaobing; Fang, Cheng; Yan, Liping; Olaharski, Andrew; Silverman, Lee; Biller, Scott; Su, Shin-San M.; Yen, Katharine. Discovery of AG-120 (Ivosidenib): A First-in-Class Mutant IDH1 Inhibitor for the Treatment of IDH1 Mutant Cancers. ACS Medicinal Chemistry Letters. Volume 9. Issue 4. Pages 300-305. Journal; Online Computer File. (2018).

  • Lorlatinib CAS# 1454846-35-5 劳拉替尼

    Loratinib, also known as PF-06463922, is an orally available, ATP-competitive inhibitor of the receptor tyrosine kinases, anaplastic lymphoma kinase (ALK) and C-ros oncogene 1 (Ros1), with potential a...
    Reference: Johnson, Ted W.; Richardson, Paul F.; Bailey, Simon; Brooun, Alexei; Burke, Benjamin J.; Collins, Michael R.; Cui, J. Jean; Deal, Judith G.; Deng, Ya-Li; Dinh, Dac; Engstrom, Lars D.; He, Mingying; Hoffman, Jacqui; Hoffman, Robert L.; Huang, Qinhua; Kania, Robert S.; Kath, John C.; Lam, Hieu; Lam, Justine L.; Le, Phuong T.; Lingardo, Laura; Liu, Wei; McTigue, Michele; Palmer, Cynthia L.; Sach, Neal W.; Smeal, Tod; Smith, Graham L.; Stewart, Albert E.; Timofeevski, Sergei; Zhu, Huichun; Zhu, Jinjiang; Zou, Helen Y.; Edwards, Martin P. Discovery of (10R)-7-Amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]-benzoxadiazacyclotetradecine-3-carbonitrile (PF-06463922), a Macrocyclic Inhibitor of Anaplastic Lymphoma Kinase (ALK) and c-ros Oncogene 1 (ROS1) with Preclinical Brain Exposure and Broad-Spectrum Potency against ALK-Resistant Mutations. Journal of Medicinal Chemistry. Volume 57. Issue 11. Pages 4720-4744. Journal; Online Computer File. (2014).

  • Cetrorelix Acetate CAS# 145672-81-7 醋酸西曲瑞克

    Cetrorelix acetate is a synthetic decapeptide with gonadotropin-releasing hormone (GnRH) antagonistic activity used in infertility treatment.
    Lu, Zhixian; Chen, Weiguang; Zheng, Fanna; Yang, Hui; Ding, Yanwei. Process for preparation of cetrorelix acetate by solid phase peptide synthesis method. Assignee Qingdao Beitaike Biotechnology Co., Ltd., Peop. Rep. China. CN 104277093. 2015

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