[(2R,3R,4R,5R)-5-(6-氨基嘌呤-9-基)-4-羟基-2-[[羟基-[羟基-[3-羟基-2,2-二甲基-3-[2-[2-(2-甲基丙-2-烯酰巯基)乙基氨基甲酰]乙基氨基甲酰]丙氧基]磷酰]氧基-磷酰]氧基甲基]四氢呋喃-3-基]氧基膦酸 | 6008-91-9

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 中文名称: [(2R,3R,4R,5R)-5-(6-氨基嘌呤-9-基)-4-羟基-2-[[羟基-[羟基-[3-羟基-2,2-二甲基-3-[2-[2-(2-甲基丙-2-烯酰巯基)乙基氨基甲酰]乙基氨基甲酰]丙氧基]磷酰]氧基-磷酰]氧基甲基]四氢呋喃-3-基]氧基膦酸
• 英文名称: S-methacryloyl-coenzyme-A
• 英文别名: S-Methacryloyl-coenzym-A；methacrylyl-CoA；S-[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]ethyl] 2-methylprop-2-enethioate
• CAS: 6008-91-9
• 化学式: C₂₅H₄₀N₇O₁₇P₃S
• 分子量: 835.617
• InChiKey: NPALUEYCDZWBOV-NDZSKPAWSA-N

物化性质

• 密度：
  1.83±0.1 g/cm3(Predicted)
• 溶解度：
  溶于水
• 物理描述：
  Solid

计算性质

• 辛醇/水分配系数(LogP)：
  -4.6
• 重原子数：
  53
• 可旋转键数：
  21
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  389
• 氢给体数：
  9
• 氢受体数：
  22

反应信息

• 作为反应物：
  描述：

  [(2R,3R,4R,5R)-5-(6-氨基嘌呤-9-基)-4-羟基-2-[[羟基-[羟基-[3-羟基-2,2-二甲基-3-[2-[2-(2-甲基丙-2-烯酰巯基)乙基氨基甲酰]乙基氨基甲酰]丙氧基]磷酰]氧基-磷酰]氧基甲基]四氢呋喃-3-基]氧基膦酸 生成 3-hydroxy-isobutanoyl-CoA
  参考文献：
  名称：

  Robinson et al., Journal of Biological Chemistry, 1957, vol. 224, p. 1,8

  摘要：

  DOI：
• 作为产物：
  描述：

  3-(2,4-dinitrophenoxy)-2-methyl-propanoyl-CoA 在 human recombinant α-methylacyl-CoA racemase 1A 作用下， 以 aq. phosphate buffer 为溶剂， 反应 0.25h， 生成 [(2R,3R,4R,5R)-5-(6-氨基嘌呤-9-基)-4-羟基-2-[[羟基-[羟基-[3-羟基-2,2-二甲基-3-[2-[2-(2-甲基丙-2-烯酰巯基)乙基氨基甲酰]乙基氨基甲酰]丙氧基]磷酰]氧基-磷酰]氧基甲基]四氢呋喃-3-基]氧基膦酸
  参考文献：
  名称：

  METHODS (AMACR)

  摘要：

  描述了一种测量样本中α-甲基酰辅酶A羧化酶（AMACR）活性的方法，包括以下步骤：（i）提供样本；（ii）将所述样本与底物化合物接触，该化合物经过由所述AMACR催化的氢和一个离去基团的消除产生具有额外碳-碳双键的产物化合物；以及（iii）测量所述离去基团和/或所述产物化合物和/或未反应的底物化合物的量。还提供了诊断和医学成像的方法，特别用于诊断前列腺癌。还提供了用于上述方法的Formula 1的底物化合物。

  公开号：

  US20170176436A1

文献信息

• [EN] COMPOSITIONS AND METHODS USEFUL FOR TREATING DISEASES CHARACTERIZED BY INSUFFICIENT PANTOTHENATE KINASE ACTIVITY<br/>[FR] COMPOSITIONS ET MÉTHODES UTILES DANS LE TRAITEMENT DE MALADIES SE CARACTÉRISANT PAR UNE ACTIVITÉ INSUFFISANTE DE LA PANTOTHÉNATE KINASE
  申请人：ACIES BIO D O O

  公开号：WO2017218963A1

  公开（公告）日：2017-12-21

  Methods and pharmaceutical compositions for use in treating diseases associated with insufficient activity of the pantothenate kinase enzyme (e.g., CASTOR diseases) are disclosed. The methods and compositions involve an effective amount of an active derivative of 4'-phosphopantetheine.

  本发明揭示了用于治疗与泛酰胺激酶酶活性不足相关疾病（例如CASTOR疾病）的方法和药物组合物。这些方法和组合物涉及有效量的4'-磷酰泛酰胺的活性衍生物。
• [EN] NOVEL BICYCLIC-COMPOUNDS FOR USE AS A MEDICAMENT, IN PARTICULAR FOR TREATMENT OF PARKINSON'S DISEASE<br/>[FR] NOUVEAUX COMPOSÉS BICYCLIQUES DESTINÉS À ÊTRE UTILISÉS COMME MÉDICAMENT, EN PARTICULIER POUR LE TRAITEMENT DE LA MALADIE DE PARKINSON
  申请人：CAPROTEC BIOANALYTICS GMBH

  公开号：WO2017103278A1

  公开（公告）日：2017-06-22

  The invention relates to novel small molecule compounds having a basic structure as depicted by formula (A), where in particular exemplary embodiments R1 is -OH, R2 is -NO2 and R3 is H, R4 and R5 are H, one of R6 and R7 is selected from H, -CONH2, and -CONR92, and the other one is selected from -CONR92 and -CONR11R9, wherein R9 and R11 are (possibly multiply) substituted alkyl and H or alkyl, respectively. The compounds of the invention inhibit the enzyme Catechol-O-methyltransferase (COMT) and exhibit a low off- target profile. The compounds are provided for use as a medicament, in particular for use in prevention or treatment of Parkinson's disease.

  该发明涉及具有如(A)式所示基本结构的新型小分子化合物，其中特别是示例性实施例中，R1为-OH，R2为-NO2，R3为H，R4和R5为H，R6和R7中的一个选择自H，-CONH2和-CONR92，另一个选择自-CONR92和-CONR11R9，其中R9和R11分别为(可能多次)取代的烷基和H或烷基。该发明的化合物抑制儿茶酚-O-甲基转移酶(COMT)酶，并具有低的非靶标剖面。该化合物可用作药物，特别用于预防或治疗帕金森病。
• PROCESS FOR THE BIOLOGICAL PRODUCTION OF METHACRYLIC ACID AND DERIVATIVES THEREOF
  申请人：Lucite International UK Limited

  公开号：US20180171368A1

  公开（公告）日：2018-06-21

  A process of producing methacrylic acid and/or derivatives thereof including the following steps: (a) biologically converting isobutyryl-CoA into methacrylyl-CoA by the action of an oxidase; and (b) converting methacrylyl-CoA into methacrylic acid and/or derivatives thereof. The invention also extends to microorganisms adapted to conduct the steps of the process.

  一种生产甲基丙烯酸及/或其衍生物的方法，包括以下步骤：(a)通过氧化酶的作用将异丁酰辅酶A转化为甲基丙烯酰辅酶A；(b)将甲基丙烯酰辅酶A转化为甲基丙烯酸及/或其衍生物。该发明还涉及适于进行该方法步骤的微生物。
• Biocatalytic manufacturing of (meth) acrylic esters
  申请人：Symes Kenneth Charles

  公开号：US20090130729A1

  公开（公告）日：2009-05-21

  The invention relates to a biocatalytic method or process for the synthesis of esters of acrylic acid and/or methacrylic acid free of positively chargeable/charged groups, comprising reacting one or more alcohols (alcohol starting materials) which are free of positively chargeable or charged groups with (meth)acrylyl-CoA, preferably in the presence of a catalyst (inorganic, organic or organometallic, or preferably a biocatalyst) capable of effecting the transfer of an alcohol radical from an alcohol starting material as defined above or below to (meth)acrylyl CoA under removal of the CoA moiety transferase activity, such as an enzyme of the transferase or hydrolase class of enzymes. The (meth)acrylyl-CoA is preferably formed by reaction of (meth)acrylic acid or its salts with coenzyme A in the presence of an energy providing substance and a biocatalyst e.g. with S-acetyl coenzyme A synthetase activity or by reaction of acrylate or methacrylate produced metabolically in the presence of a biocatalyst or metabolically.

  本发明涉及一种生物催化合成丙烯酸酯和/或甲基丙烯酸酯的方法或过程，不含正电荷/带电基团，包括将一个或多个醇（醇起始物质），其不含正电荷或带电基团，与（甲基）丙烯酰辅酶A反应，优选在催化剂（无机、有机或有机金属，或优选的生物催化剂）的存在下，能够实现从上述或下述定义的醇起始物质中转移醇基团至（甲基）丙烯酰辅酶A，去除CoA基团转移酶活性，例如转移酶或水解酶类酶。其中（甲基）丙烯酰辅酶A优选由（甲基）丙烯酸或其盐与辅酶A在能量提供物和生物催化剂的存在下反应形成，例如具有S-乙酰辅酶A合成酶活性的酶，或在生物催化剂或代谢产物的存在下代谢产生丙烯酸酯或甲基丙烯酸酯。
• MICROORGANISMS FOR PRODUCING METHACRYLIC ACID AND METHACRYLATE ESTERS AND METHODS RELATED THERETO
  申请人：BURK Mark J.

  公开号：US20130065279A1

  公开（公告）日：2013-03-14

  The invention provides a non-naturally occurring microbial organism having a methacrylic acid, methacrylate ester, 3-hydroxyisobutyrate and/or 2-hydroxyisobutyrate pathway. The microbial organism contains at least one exogenous nucleic acid encoding an enzyme in a methacrylic acid pathway. The invention additionally provides a method for producing methacrylic acid, methacrylate ester, 3-hydroxyisobutyrate and/or 2-hydroxyisobutyrate. The method can include culturing methacrylic acid, methacrylate ester, 3-hydroxyisobutyrate and/or 2-hydroxyisobutyrate producing microbial organism, where the microbial organism expresses at least one exogenous nucleic acid encoding a methacrylic acid pathway enzyme in a sufficient amount to produce methacrylic acid, methacrylate ester, 3-hydroxyisobutyrate and/or 2-hydroxyisobutyrate, under conditions and for a sufficient period of time to produce methacrylic acid, methacrylate ester, 3-hydroxyisobutyrate and/or 2-hydroxyisobutyrate.

  本发明提供了一种非自然存在的微生物，其具有甲基丙烯酸、甲基丙烯酸酯、3-羟基异丁酸和/或2-羟基异丁酸途径。该微生物含有至少一个外源性核酸，编码甲基丙烯酸途径中的一种酶。本发明还提供了一种生产甲基丙烯酸、甲基丙烯酸酯、3-羟基异丁酸和/或2-羟基异丁酸的方法。该方法可以包括培养产生甲基丙烯酸、甲基丙烯酸酯、3-羟基异丁酸和/或2-羟基异丁酸的微生物，在条件和足够的时间下，微生物表达至少一个外源性核酸编码的甲基丙烯酸途径酶，以产生甲基丙烯酸、甲基丙烯酸酯、3-羟基异丁酸和/或2-羟基异丁酸。