sodium pantothenate | 75033-16-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: sodium pantothenate
• 英文别名: Sodium D-pantothenate；sodium;3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate
• CAS: 75033-16-8
• 化学式: C₉H₁₆NO₅*Na
• 分子量: 241.22
• InChiKey: GQTHJBOWLPZUOI-UHFFFAOYSA-M

物化性质

• 熔点：
  171-178 °C

计算性质

• 辛醇/水分配系数(LogP)：
  -5.37
• 重原子数：
  16
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  110
• 氢给体数：
  3
• 氢受体数：
  5

ADMET

毒理性

• 非人类毒性摘录

实验动物：急性暴露/给大鼠注射泛酸钙（1毫克/克，肌内注射）增加了肾上腺中皮质醇、可的松和皮质酮的含量（6小时后增加最大），减少了去氧皮质酮的含量。

/LABORATORY ANIMALS: Acute Exposure/ Sodium pantothenate (1 mg/g, im) given to rats increased the content of cortisol, cortisone, and corticosterone in the adrenals (max increase after 6 hr), decreased that of deoxycorticosterone.

来源:Hazardous Substances Data Bank (HSDB)

吸收、分配和排泄

血浆中的泛酸快速分布到肝脏；静脉注射给药后10分钟内，大约80%的剂量从血浆中被清除。

Distribution of pantothenate from plasma into liver was very rapid; during 10 min after iv admin about 80% of dose was cleared from plasma.

来源:Hazardous Substances Data Bank (HSDB)

吸收、分配和排泄

总血液泛酸水平在大鼠口服21.6微摩尔/千克泛硫乙胺后高于服用钙泛酸，但在结合泛酸的数量上没有差异。两组在摄入后2-4.5小时观察到最大浓度。

Total blood pantothenic acid levels were higher after oral admin of 21.6 uM/kg pantethine than after calcium pantothenate in rats but no difference in amount of bound pantothenic acid. Max concentrations were observed at 2-4.5 hr after ingestion of both groups.

来源:Hazardous Substances Data Bank (HSDB)

吸收、分配和排泄

在大鼠口服给药24小时后，泛酸和钙泛酸的总排泄量分别为29%和18%。泛酸酐比钙泛酸更容易从胃肠道吸收。

Total pantothenic acid excretions after 24 hr oral admin to rats were 29% and 18% after administration of pantethine and calcium pantothenate, respectively. Pantethine was more readily absorbed from GI tract than calcium pantothenate.

来源:Hazardous Substances Data Bank (HSDB)

反应信息

• 作为反应物：
  描述：

  sodium pantothenate 在 吡啶 、 三甲基氯硅烷 、 lithium bromide 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 生成 S-propyl 3-[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutyrylamino]thiopropionate
  参考文献：
  名称：

  Synthesis of Novel Analogs of Acetyl Coenzyme A: Mimics of Enzyme Reaction Intermediates

  摘要：

  An improved method for the synthesis of analogs of coenzyme A (CoA) and its thioesters, which are modified in the thiol or thioester moiety, has been developed using a combination of chemical and enzymatic reactions, The enzymes catalyzing the last two steps of CoA biosynthesis were used to prepare a CoA analog (1c) in which an amide bond is replaced by a thioester bond and the thiol group is replaced by a methyl group. Reaction of 1c with a primary amine in aqueous solution results in aminolysis of the thioester linkage to form the desired CoA analog. Reaction with different amines permits the introduction of a variety of functional groups in place of the nor mal thiol or thioester group. This methodology has been used in the synthesis of five new analogs of acetyl-CoA in which the thioester sulfur is replaced by a methylene group and the acetyl group is replaced by carboxylate (14a), nitro (14b), carboxamide (14c), methyl sulfoxide (14d), and methyl sulfone (14e) groups. 14a-c were designed to mimic the possible enolate or enol intermediate in the reaction of citrate synthase and related enzymes. 14a and 14c are potent inhibitors of citrate synthase, with K-i values 1000- and 570-fold lower than the K-m for acetyl-CoA, respectively. CD titrations indicate that 14a and 14c have low affinity for citrate synthase in the absence of oxaloacetate, consistent with their recognition as enol or enolate analogs. 14b is a poor inhibitor of citrate synthase, with affinity slightly lower than that for acetyl-CoA. These results are consistent with generation of the enol form of acetyl-CoA as the nucleophilic intermediate in the reaction of citrate synthase. 14d and 14e were designed to mimic the tetrahedral intermediate or transition state in the reaction of chloramphenicol acetyltransferase and related acetyl-CoA-dependent acetyltransferases. Both compounds are poor inhibitors of chloramphenicol acetyltransferase, with affinities slightly lower than that of acetyl-CoA, indicating that these compounds are not good mimics of the enzyme-bound tetrahedral intermediate or transition state.

  DOI：

  10.1021/ja00090a014

文献信息

• Administrative agents via the SMVT transporter
  申请人：XenoPort, Inc.

  公开号：US20030158089A1

  公开（公告）日：2003-08-21

  Disclosed herein are conjugates comprising a therapeutic agent (e.g., a drug) which is linked to a conjugate moiety that is itself, or itself in combination with the agent, is a good substrate for the sodium dependent multi-vitamin transporter (SMVT). The conjugates have a molecular weight below 1500 daltons and exhibit increased uptake via SMVT through the cells lining the gastrointestinal lumen, and hence higher bioavailability, when administered orally compared to the therapeutic agent itself Also disclosed are methods of delivering agents that, as a result of linkage to a conjugate moiety, are good substrates of the SMVT transporter. Further disclosed are methods of screening conjugates or conjugate moieties, linked or linkable to a therapeutic agent, for capacity to be transported as substrates through the SMVT transporter.

  本文披露了包含治疗剂（例如药物）的共轭物，该治疗剂与一个共轭基团连接，该共轭基团本身或与该治疗剂结合后是钠依赖性多维生素转运蛋白（SMVT）的良好底物。这些共轭物的分子量低于1500道尔顿，并且通过肠道腔内细胞的SMVT表现出增加的摄取，因此在口服给药时具有更高的生物利用度，与治疗剂本身相比。还披露了通过连接到共轭基团的药剂而成为SMVT转运蛋白的良好底物的传递方法。此外，还披露了筛选共轭物或共轭基团的方法，这些共轭物或共轭基团与治疗剂连接或可连接，具有作为底物通过SMVT转运蛋白进行转运的能力。
• BITTER TASTE MODIFIERS INCLUDING SUBSTITUTED 1-BENZYL-3-(1-(ISOXAZOL-4-YLMETHYL)-1H-PYRAZOL-4-YL)IMIDAZOLIDINE-2,4-DIONES AND COMPOSITIONS THEREOF
  申请人：SENOMYX, INC.

  公开号：US20160376263A1

  公开（公告）日：2016-12-29

  The present invention includes compounds and compositions known to modify the perception of bitter taste, and combinations of said compositions and compounds with additional compositions, compounds, and products. Exemplary compositions comprise one or more of the following: cooling agents; inactive drug ingredients; active pharmaceutical ingredients; food additives or foodstuffs; flavorants, or flavor enhancers; food or beverage products; bitter compounds; sweeteners; bitterants; sour flavorants; salty flavorants; umami flavorants; plant or animal products; compounds known to be used in pet care products; compounds known to be used in personal care products; compounds known to be used in home products; pharmaceutical preparations; topical preparations; cannabis-derived or cannabis-related products; compounds known to be used in oral care products; beverages; scents, perfumes, or odorants; compounds known to be used in consumer products; silicone compounds; abrasives; surfactants; warming agents; smoking articles; fats, oils, or emulsions; and/or probiotic bacteria or supplements.

  本发明涵盖已知用于改变苦味感知的化合物和组合物，以及所述组合物和化合物与额外的组合物、化合物和产品的组合。示例组合物包括以下一种或多种：冷却剂；无活性药物成分；活性药用成分；食品添加剂或食品；调味剂或调味增强剂；食品或饮料产品；苦味化合物；甜味剂；苦味剂；酸味调味剂；咸味调味剂；鲜味调味剂；植物或动物产品；已知用于宠物护理产品中的化合物；已知用于个人护理产品中的化合物；已知用于家用产品中的化合物；制药制剂；局部制剂；大麻衍生或与大麻相关的产品；已知用于口腔护理产品中的化合物；饮料；香味、香水或除臭剂；已知用于消费品中的化合物；硅化合物；磨料；表面活性剂；发热剂；吸烟物品；脂肪、油脂或乳化剂；和/或益生菌或补充剂。
• [EN] 5-HT7 RECEPTOR ANTAGONISTS<br/>[FR] ANTAGONISTES DU RÉCEPTEUR 5-HT7
  申请人：LILLY CO ELI

  公开号：WO2009048765A1

  公开（公告）日：2009-04-16

  The present invention provides selective 5-HT7 receptor antagonist compounds of Formula I and their use in the treatment of migraine: where A is C(H)= or -N= and R1-7 are as defined herein.

  本发明提供了选择性5-HT7受体拮抗剂化合物的公式I及其在治疗偏头痛中的应用：其中A为C(H)=或-N=，R1-7如本文所定义。
• [EN] 6-SUBSTITUTED-3H-1,3-BENZOTHIAZOL-2-ONE COMPOUNDS AS TARP-GAMMA 8 DEPENDENT AMPA RECEPTOR ANTAGONISTS<br/>[FR] COMPOSÉS 3H-1,3-BENZOTHIAZOL-2-ONE 6-SUBSTITUÉS UTILISÉS EN TANT QU'ANTAGONISTES DU RÉCEPTEUR AMPA DÉPENDANT DE TARP-GAMMA
  申请人：LILLY CO ELI

  公开号：WO2015183673A1

  公开（公告）日：2015-12-03

  A TARP ϒ8 dependant AMPA receptor antagonist of the formula: wherein X is CH or N; A is; and R1 is as defined herein; its pharmaceutically acceptable salts, uses, and methods for its preparation are described.

  一种TARP ϒ8依赖型AMPA受体拮抗剂的化学式如下：其中X为CH或N；A为；R1如本文所定义；描述了其药用盐、用途和制备方法。
• VITAMIN COMPRISING PYROLOQUINOLINE QUINONE AND USE THEREOF
  申请人：RIKEN

  公开号：EP1588709A1

  公开（公告）日：2005-10-26

  It is an object of the present invention to clarify the biochemical role of pyrroloquinoline quinone (PQQ) in living bodies by identifying an enzyme that uses PQQ as a coenzyme in mammals and then by clarifying the oxidation-reduction reaction, with which PQQ is associated as a coenzyme in living bodies. The present invention provides a method of using pyrroloquinoline quinone as a coenzyme for 2-aminoadipate 6-semialdehyde dehydrogenase.

  本发明的目的是通过鉴定在哺乳动物中使用吡咯喹啉喹醌（PQQ）作为辅酶的酶，然后通过澄清PQQ作为辅酶与氧化还原反应相关联的方式，来澄清PQQ在生物体内的生化作用。本发明提供了一种利用吡咯喹啉喹醌作为2-氨基己二酸6-半醛脱氢酶的辅酶的方法。