p-cymen-7-thiol | 4427-53-6

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: p-cymen-7-thiol
• 英文别名: [4-(1-methylethyl)phenyl]methanethiol；[4-(Propan-2-yl)phenyl]methanethiol；(4-propan-2-ylphenyl)methanethiol
• CAS: 4427-53-6
• 化学式: C₁₀H₁₄S
• mdl: MFCD11127065
• 分子量: 166.287
• InChiKey: YUXBVGWQUBQHOI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  1
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  p-cymen-7-thiol 、 2,2'-二硫双(5-硝基吡啶) 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.5h， 以195 mg的产率得到2-(4-isopropylbenzyldisulfanyl)-5-nitropyridine
  参考文献：
  名称：

  Structure−Activity Relationships in the Binding of Chemically Derivatized CD4 to gp120 from Human Immunodeficiency Virus

  摘要：

  The first step in HIV infection is the binding of the envelope glycoprotein gp120 to the host cell receptor CD4. An interfacial "Phe43 cavity" in gp120, adjacent to residue Phe43 of gp120-bound CD4, has been suggested as a potential target for therapeutic intervention. We designed a CD4 mutant (D1D2F43C) for site-specific coupling of compounds for screening against the cavity. Altogether, 81 cysteine-reactive compounds were designed, synthesized, and tested. Eight derivatives exceeded the affinity of native D1D2 for gp 120. Structure-activity relationships (SAR) for derivatized CD4 binding to gp 120 revealed significant plasticity of the Phe43 cavity and a narrow entrance. The primary contacts for compound recognition inside the cavity were found to be van der Waals interactions, whereas hydrophilic interactions were detected in the entrance. This first SAR on ligand binding to an interior cavity of gp 120 may provide a starting point for structure-based assembly of small molecules targeting gp120-CD4 interaction.

  DOI：

  10.1021/jm070564e
• 作为产物：
  描述：

  4-异丙基苯甲醇 在 lithium aluminium tetrahydride 、 zinc(II) iodide 作用下， 以 乙醚 、 二氯甲烷 为溶剂， 生成 p-cymen-7-thiol
  参考文献：
  名称：

  通过改变关键食品气味1- p-甲基蒽8-硫醇的结构基序合成的单萜类硫醇的结构-气味活性研究

  摘要：

  1- p-甲基-Nenthene-8-硫醇（1）几十年前被发现是柚子汁中的主要气味物质，它对水果的整体气味有贡献，在空气中的气味阈值极低，仅为0.000034 ng / L。该值是有史以来针对食品气味剂报告的最低气味阈值之一。为了检查结构1的修饰是否会导致气味阈值和气味质量的变化，使用了34个含巯基的对薄荷烷和1- p合成了薄荷烯衍生物以及几种芳族和开链巯基单萜。文献中首次报道了其中的18种，并提供了它们的气味阈值和气味质量以及分析数据。感官数据与1的感官数据比较表明，双键的氢化导致气味阈值明显增加。此外，与在侧链中具有巯基的硫醇相比，将巯基移入环中总是导致较高的气味阈值。尽管所有叔硫醇始终表现出较低的气味阈值，但31种化合物均未达到极低的阈值1。同样，没有合成的巯基单萜类化合物具有类似于葡萄柚的类似气味质量。尽管饱和和芳香族类似物的香气与1类似，但大多数其他化合物的香气被描述为含硫，橡胶

  DOI：

  10.1021/acs.jafc.6b01645

文献信息

• AZABICYCLO [3.1.0] HEXYLPHENYL DERIVATIVES AS MODULATORS OF DOPAMINE D3 RECEPTORS
  申请人：Gentile Gabriella

  公开号：US20090030062A1

  公开（公告）日：2009-01-29

  The present invention relates to novel compounds of formula (IA) or a salt thereof: wherein: A is attached to the phenyl group at the meta position or the para position relative to the cyclopropyl group, and is selected from the group consisting of: —SO 2 NR 5 —, —SO 2 CR 2 R 3 —, —CR 2 R 3 SO 2 — and —NR 5 SO 2 —; R 1 is hydrogen, C 1-6 alkyl, haloC 1-6 alkyl or C 2-6 alkylene; R 2 and R 3 are independently hydrogen or C 1-6 alkyl; R 4 is hydrogen, halogen, C 1-6 alkyl, haloC 1-6 alkyl, C 1-6 alkoxy or haloC 1-6 alkoxy; R 5 is hydrogen, C 1-6 alkyl, or a phenyl optionally substituted by R 4 ; and R 6 is hydrogen, C 1-6 alkyl, haloC 1-6 alkyl, C 1-6 alkoxy or haloC 1-6 alkoxy; processes for their preparation, intermediates used in these processes, pharmaceutical compositions containing them and their use in therapy, as modulators of dopamine D 3 receptors, e.g. to treat substance related disorders, as antipsychotic agents premature ejaculation or cognition impairment.

  本发明涉及公式（IA）的新化合物或其盐： 其中： A连接到苯基的间位或对位相对于环丙基基团，并从以下组中选择：—SO2NR5—，—SO2CR2R3—，—CR2R3SO2—和—NR5SO2—； R1为氢、C1-6烷基、卤代C1-6烷基或C2-6烷基； R2和R3分别为氢或C1-6烷基； R4为氢、卤素、C1-6烷基、卤代C1-6烷基、C1-6烷氧基或卤代C1-6烷氧基； R5为氢、C1-6烷基或可选由R4取代的苯基； R6为氢、C1-6烷基、卤代C1-6烷基、C1-6烷氧基或卤代C1-6烷氧基； 其制备过程，用于这些过程的中间体，包含它们的制药组合物以及它们作为多巴胺D3受体调节剂的用途，例如用于治疗物质相关障碍、作为抗精神病药物、早泄或认知障碍的治疗剂。
• [EN] FIBROBLAST ACTIVATION PROTEIN (FAP) - TARGETED ANTIFIBROTIC THERAPY<br/>[FR] THÉRAPIE ANTIFIBROTIQUE DIRIGÉE SUR UNE PROTÉINE D'ACTIVATION DES FIBROBLASTES (FAP)
  申请人：LOW PHILIP STEWART

  公开号：WO2021155288A1

  公开（公告）日：2021-08-05

  A compound of formula Fa-L-Ia (A) or Fa-Ia (B), wherein Fa is a fibroblast activation protein alpha (FAPα) targeting moiety, L is a linker, and Ia is an inhibitor of a signaling pathway necessary for fibrosis in cancer-associated fibroblasts (CAFs); a pharmaceutical composition comprising same; and methods for treating a tumor, a cancer or a fibrotic disease in a subject.

  一种公式为Fa-L-Ia（A）或Fa-Ia（B）的化合物，其中Fa是纤维母细胞激活蛋白α（FAPα）靶向基团，L是连接剂，Ia是在癌相关成纤维细胞（CAFs）中必要的纤维化信号通路的抑制剂；包括该化合物的制药组合物；以及用于治疗受试者的肿瘤、癌症或纤维化疾病的方法。
• Novel copolymers and superoxide dismutase modified with said copolymers
  申请人：KURARAY CO., LTD.

  公开号：EP0314042A2

  公开（公告）日：1989-05-03

  Described are copolymers comprising the copolymer-­constituting units characterized in the claims and having an average molecular weight of 400 to 20,000. Furthermore superoxide dismutase (SOD) derivatives are described which can be obtained by modification with the above copolymers and have a single chemical structure, retain most of the enzymatic activity of SOD and exhibit a much prolonged plasma half-life. Therefore, they are useful as medicinal chemicals.

  所述的共聚物包括权利要求所述的共聚物构成单元，其平均分子量为 400 至 20000。此外，还描述了超氧化物歧化酶（SOD）衍生物，这些衍生物可通过上述共聚物改性获得，具有单一的化学结构，保留了 SOD 的大部分酶活性，并大大延长了血浆半衰期。因此，它们可用作医药化学品。
• Olefin polymerization catalyst and process for producing olefin polymer
  申请人：Sumitomo Chemical Company, Limited

  公开号：EP1081167A1

  公开（公告）日：2001-03-07

  An olefin polymerization catalyst prepared by contacting a specified transition metal compound(A) having a cyclopentadiene type anion skeletons in its molecule with a modified aluminum oxy compound (B) obtained by reacting an aluminum oxy compound(B1) with a compound having a hydroxyl group(B2), and a process for producing an olefin polymer using the olefin polymerization catalyst.

  一种烯烃聚合催化剂，其制备方法是将分子中含有环戊二烯型阴离子骨架的特定过渡金属化合物（A）与铝氧化合物（B1）和具有羟基的化合物（B2）反应得到的改性铝氧化合物（B）接触，以及使用该烯烃聚合催化剂生产烯烃聚合物的工艺。
• PSMA binding ligand-linker conjugates and methods for using
  申请人：Purdue Research Foundation

  公开号：US11369590B2

  公开（公告）日：2022-06-28

  Described herein are prostate specific membrane antigen (PSMA) binding conjugates that are useful for delivering therapeutic, diagnostic and imaging agents. Also described herein are pharmaceutical composition containing them and methods of using the conjugates and compositions. Also described are processes for manufacture of the conjugates and the compositions containing them.

  本文描述的是前列腺特异性膜抗原（PSMA）结合共轭物，可用于递送治疗、诊断和成像制剂。本文还描述了含有它们的药物组合物以及使用这些共轭物和组合物的方法。还描述了共轭物和含有共轭物的组合物的制造工艺。