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    首页 分子通 CoA-S-acetyltryptamine

    CoA-S-acetyltryptamine

    分子结构分类

    有机化合物 - 脂质和类脂质分子 - S-烷基辅酶A
    中文名称
    ——
    中文别名
    ——
    英文名称
    CoA-S-acetyltryptamine
    英文别名
    [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-((3-oxo-3-[((2-((2-(1H-indol-3-yl)ethyl)amino)-2-oxoethyl)thioethyl)amino]propyl)amino)butyl dihydrogen diphosphate；CoA-s-acetyl tryptamine；[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
    CoA-S-acetyltryptamine化学式
    CAS
    ——
    化学式
    C33H48N9O17P3S
    mdl
    ——
    分子量
    967.782
    InChiKey
    ZRDQFWRSRPZOSQ-GMHMEAMDSA-N
    BEILSTEIN
    ——
    EINECS
    ——
    • 物化性质
    • 计算性质
    • ADMET
    • 安全信息
    • SDS
    • 制备方法与用途
    • 上下游信息
    • 反应信息
    • 文献信息
    • 表征谱图
    • 同类化合物
    • 相关功能分类
    • 相关结构分类

    计算性质

    • 辛醇/水分配系数(LogP)：
      -4
    • 重原子数：
      63
    • 可旋转键数：
      24
    • 环数：
      5.0
    • sp3杂化的碳原子比例：
      0.52
    • 拓扑面积：
      417
    • 氢给体数：
      11
    • 氢受体数：
      22

    上下游信息

    • 上游原料
      中文名称 英文名称 CAS号 化学式 分子量

    反应信息

    点击查看最新优质反应信息

    文献信息

    • Evaluation of Rhodanine Indolinones as AANAT Inhibitors
      作者：Mackenzie Hagemeister、Luke Hamilton、Nicole Wandrey、Mackinzi Hill、Emery Mounce、Noah Mosel、Katie Lytle、Makenna Redinger、Jake Boley、Nathan Fancher、Alexis Haynes、Ianna Fill、Philip A. Cole、Evan Hill、Michael A. Moxley、Allen A. Thomas
      DOI：10.1002/cmdc.202300567
      日期：2024.1.2
      an enzymatic assay in conjunction with MD simulations to predict binding mode (depicted). We found that potency was enhanced by using rings to join a carboxylic acid to the central rhodanine ring and that the rhodanine ring could be replaced with alternative heterocycles.
      从已知的含有绕丹宁-二氢吲哚酮支架的 AANAT 抑制剂开始，我们进行了各种结构修饰，并使用酶测定结合 MD 模拟来评估化合物效力，以预测结合模式（如图所示）。我们发现通过使用环将羧酸连接到中心绕丹宁环可以增强效力，并且绕丹宁环可以用替代杂环取代。
    查看更多

    同类化合物

    羧甲基-辅酶A 丙酮基-辅酶 A S-(2-羰基十五烷基)-辅酶A 6-氯-3a,4,5,6,7,7a-六氢-4,7-亚甲基-1H-茚 5-噻唑羧酸,2-溴-4-甲基-,1,1-二甲基乙基酯 Ac-Lys(CoA)-NH2 CoA-S-acetyltryptamine Propyl coenzyme A Butyl coenzyme A S-(4-Bromo-2,3-dioxobutyl)-coa 3-Hydroxy-3-methyl-4-carboxybutyl-coa [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-(1-hydroxyethylsulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate [[(3R)-4-[[3-[2-[2-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methylamino]-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate [[(3R)-4-[[3-[2-[2-[[(5S)-5-acetamido-6-[[6-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-4-[[3-[2-[2-[2-(5-bromo-6H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-methoxyphosphoryl] [3-hydroxy-4-[[3-[2-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl phosphate 2-[5-[1-[6-[2-[(3R)-3-[2-[3-[[(2R)-4-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid 3-[2-[3-[[4-[[[5-(6-Aminopurin-9-yl)-4-hydroxy-5-methyl-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-5,5-dihydroxyhexanoic acid [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-4-[[3-[2-[2-[[4-[(1S,2S,4R)-2,4-diaminocyclopentyl]oxyphenyl]methylamino]-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-4-[[3-[2-[6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-4-[[3-[2-[7-(1H-indol-3-yl)-3-methyl-4-oxoheptan-2-yl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate sodium;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(2-oxopentadecylsulfanyl)ethylamino]propyl]amino]butoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate Sodium;[4-[[3-[2-[1-[(2-amino-2-oxoethyl)amino]-1-oxotetradecan-2-yl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[5-[2-(6H-indol-3-yl)ethylamino]-5-oxopentyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate CoA-MYR; (Acyl-CoA); [M+H]+ [[5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3,3,3-trifluoro-2-oxopropyl)sulfanylethylamino]propyl]amino]butyl] hydrogen phosphate Citryl-Thioether-Coenzyme A; (Acyl-CoA); [M+H]+ 2-amino-6-[2-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]propanoylamino]hexanoic acid 4-HYDROXYPHENACYL COENZYME A; (Acyl-CoA); [M+H]+ 4-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]butanoic acid Citryl-thioether-coenzyme *A 2-Carboxypropyl-coenzyme a (2S)-3-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-methylpropanoic acid [[4-[[3-[2-[5-[2-(7aH-indol-3-yl)ethylamino]-5-oxopentyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[[3-[2-[2-[2-(5-bromo-7aH-indol-3-yl)ethylamino]-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate 2-[3-[1-[6-[2-[(3R)-3-[2-[3-[[(2R)-4-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid [5-(6-Aminopurin-9-yl)-2-[[[[4-[[3-(2-ethynoxysulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] phosphate;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-[[3-(2-methylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-methyloxolan-3-yl] phosphate;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-methyloxolan-3-yl] phosphate methyl (2R)-2-acetamido-6-[[2-[2-[3-[[(2S)-4-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]acetyl]amino]hexanoate [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-4-[[3-[2-[3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-4-[[3-[2-[1-[2-(1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-4-[[3-[2-[6-(1H-indol-3-yl)-2-methyl-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-4-[[3-[2-[7-(1H-indol-3-yl)-4-oxoheptan-2-yl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[[3-[2-[2-ethyl-6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-4-[[3-[2-[2-[4-(1H-indol-3-yl)butanoyl]cyclopentyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-4-[[3-[2-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-4-[[3-[2-[7-(1H-indol-3-yl)-2-methyl-4-oxoheptan-2-yl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-4-[[3-[2-[3-hydroxy-6-(1H-indol-3-yl)hexyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate (6R)-3-[1-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-1-hydroxypropan-2-yl]-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methylheptanoic acid 3-oxo-24-hydroxy-24-(isopropanoate)-cholest-4-en-26-oyl-CoA

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