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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

  • Doravirine CAS# 1338225-97-0 多拉韦林

    Doravirine, also known as MK-1439, is a non-nucleoside reverse transcriptase inhibitor under development by Merck & Co. for use in the treatment of HIV/AIDS. MK-1439 is a novel NNRTI with a 50% inhibi...
    Reference: Gauthier, Donald R., Jr.; Sherry, Benjamin D.; Cao, Yang; Journet, Michel; Humphrey, Guy; Itoh, Tetsuji; Mangion, Ian; Tschaen, David M. Highly Efficient Synthesis of HIV NNRTI Doravirine. Organic Letters. Volume 17. Issue 6. Pages 1353-1356. Journal; Online Computer File. (2015).

  • Safinamide CAS# 133865-89-1 沙芬酰胺

    Safinamide, also known as FCE-26743 and EMD-1195686, is a drug indicated for the treatment of Parkinson's disease with multiple methods of action. Potential additional uses might be restless legs synd...
    Park, Ki Duk; Yang, Xiao-Fang; Dustrude, Erik T.; Wang, Yuying; Ripsch, Matthew S.; White, Fletcher A.; Khanna, Rajesh; Kohn, Harold. Chimeric agents derived from the functionalized amino acid, lacosamide, and the α-aminoamide, safinamide: evaluation of their inhibitory actions on voltage-gated sodium channels, and antiseizure and antinociception activities and comparison with lacosamide and safinamide. Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy. (ACS Chemical Neuroscience Volume 6 Issue 2)

  • Oteseconazole CAS# 1340593-59-0 奥特康唑

    Oteseconazole (VT-1161) is a potent, selective oral antifungal agent that inhibits fungal CYP51 (lanosterol 14α-demethylase), disrupting ergosterol synthesis. In preclinical assays, it showed strong a...
    Oteseconazole: First Approved Orally Bioavailable and Selective CYP51 Inhibitor for the Treatment of Patients with Recurrent Vulvovaginal CandidiasisBy: De, Surya K.Current Medicinal Chemistry (2023), 30(37), 4170-4175

  • Erdafitinib CAS# 1346242-81-6 厄达替尼

    Erdafitinib, also known as JNJ-42756493, is a potent and selective orally bioavailable, pan fibroblast growth factor receptor (FGFR) inhibitor with potential antineoplastic activity. Upon oral adminis...
    Saxty, Gordon; Murray, Christopher William; Berdini, Valerio; Besong, Gilbert Ebai; Hamlett, Christopher Charles Frederick; Johnson, Christopher Norbert; Woodhead, Steven John; Reader, Michael; Rees, David Charles; Mevellec, Laurence Anne; Angibaud, Patrick Rene; Freyne, Eddy Jean Edgard; Govaerts, Tom Cornelis Hortense; Weerts, Johan Erwin Edmond; Perera, Timothy Pietro Suren; Gilissen, Ronaldus Arnodus Hendrika Joseph; Wroblowski, Berthold; Lacrampe, Jean Fernand Armand; Papanikos, Alexandra; Querolle, Oliver Alexis Georges; Pasquier, Elisabeth Therese Jeanne; Pilatte, Isabelle Noeelle Constance; Bonnet, Pascal Ghislain Andre; Embrechts, Werner Constant Johan; Akkari, Rhalid; Meerpoel, Lieven Assignee Astex Therapeutics Limited,Nov 3, 2011 WO 2011135376 A1 UK 2011

  • Avacopan CAS# 1346623-17-3 (2R,3S)-2-[4-(环戊基氨基)苯基]-1-(2-氟-6-甲基苯甲酰基)-N-[4-甲基3-(三氟甲基)苯基]哌啶-3-甲酰胺

    Avacopan, also known as CCX168, is an orally active, selective and potent C5aR inhibitor. CCX168 blocked the C5a binding, C5a-mediated migration, calcium mobilization, and CD11b upregulation in U937 c...
    Arylboration of Enecarbamates for the Synthesis of Borylated Saturated N-HeterocyclesBy: Trammel, Grace L.; et alAngewandte Chemie, International Edition (2022), 61(46), e202212117

  • Etelcalcetide CAS# 1350514-68-9 格拉瑞韦

    Etelcalcetide is a calcium-sensing receptor agonist for the treatment of secondary hyperparathyroidism for patients with chronic kidney disease (CKD) on hemodialysis. Etelcalcetide is administered int...
    Reference: Cui, Sheng; Ranganathan, Krishnakumar; Crockett, Richard; Chen, Ying; Swietlow, Aleksander; Crossley, Kevin; Shi, Yun; Decroos, Karel; Moniotte, Etienne. Solution phase method for preparing etelcalcetide. WO 2016154580. (Assignee Amgen Inc., USA)

  • Grazoprevir CAS# 1350514-68-9 格拉瑞韦

    Grazoprevir, also known as MK5172, is a drug approved for the treatment of hepatitis C. Grazoprevir is a second generation hepatitis C virus protease inhibitor acting at the NS3/4a protease targets. I...
    Reference: Kuethe J, Zhong YL, Yasuda N, Beutner G, Linn K, Kim M, Marcune B, Dreher SD, Humphrey G, Pei T. Development of a practical, asymmetric synthesis of the hepatitis C virus protease inhibitor MK-5172. Org Lett. 2013 Aug 16;15(16):4174-7. doi: 10.1021/ol401864t. Epub 2013 Aug 6. PubMed PMID: 23919347.

  • Vericiguat CAS# 1350653-20-1 维利西呱

    Vericiguat is a soluble guanylate cyclase (sGC) stimulator that enhances cyclic GMP production in cardiovascular tissues. In vitro, it directly stimulates sGC in the presence or absence of nitric oxid...
    Discovery of the Soluble Guanylate Cyclase Stimulator Vericiguat (BAY 1021189) for the Treatment of Chronic Heart FailureBy: Follmann, Markus; et alJournal of Medicinal Chemistry (2017), 60(12), 5146-5161

  • Gadoxetate disodium CAS# 135326-22-6 钆塞酸二钠

    Gadoxetate Disodium is a liver-specific magnetic resonance imaging (MRI) contrast agent. Gadoxetate Disodium is preferentially taken up by normal functioning hepatocytes, so normal hepatic tissue is e...
    Novel process for the preparation of gadolinium complex of (4s)-4-(4-ethoxybenzyl)-3,6,9-tris(carboxylatomethyl)-3,6,9- triazaundecanedioic acid disodium (gadoxetate disodium); Pullagurla, Manik Reddy; Pitta, Bhaskar Reddy; Namani, Suresh Babu; Rangisetty, Jagadeesh Babu; Assignee Biophore India Pharmaceuticals Pvt. Ltd., India; 2017; Patent Information; Dec 07, 2017; WO 2017208258 A1

  • Pibrentasvir CAS# 1353900-92-1 哌仑他韦

    Pibrentasvir, also known as ABT-530, is a protease inhibitor potentially for the treatment of HCV infection.
    Reference: Wagner R, Randolph JT, Patel SV, Nelson L, Matulenko MA, Keddy R, Pratt JK, Liu D, Krueger AC, Donner PL, Hutchinson DK, Flentge C, Betebenner D, Rockway T, Maring CJ, Ng TI, Krishnan P, Pilot-Matias T, Collins C, Panchal N, Reisch T, Dekhtyar T, Mondal R, Stolarik DF, Gao Y, Gao W, Beno DA, Kati WM. Highlights of the Structure-Activity Relationships of Benzimidazole Linked Pyrrolidines Leading to the Discovery of the Hepatitis C Virus NS5A Inhibitor Pibrentasvir (ABT-530). J Med Chem. 2018 May 10;61(9):4052-4066. doi: 10.1021/acs.jmedchem.8b00082. Epub 2018 Apr 23. PubMed PMID: 29653491.

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