(S)-1-[(S)-3-(3-Benzyloxy-phenyl)-2-((S)-2-tert-butoxycarbonylamino-3-methyl-butyrylamino)-propionyl]-hexahydro-pyridazine-3-carboxylic acid methyl ester | 222556-14-1

• 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: (S)-1-[(S)-3-(3-Benzyloxy-phenyl)-2-((S)-2-tert-butoxycarbonylamino-3-methyl-butyrylamino)-propionyl]-hexahydro-pyridazine-3-carboxylic acid methyl ester
• 英文别名: methyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(3-phenylmethoxyphenyl)propanoyl]diazinane-3-carboxylate
• CAS: 222556-14-1
• 化学式: C₃₂H₄₄N₄O₇
• 分子量: 596.724
• InChiKey: ZXCOHOGIQOKDOS-QKDODKLFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  43
• 可旋转键数：
  14
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  135
• 氢给体数：
  3
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  (S)-1-[(S)-3-(3-Benzyloxy-phenyl)-2-((S)-2-tert-butoxycarbonylamino-3-methyl-butyrylamino)-propionyl]-hexahydro-pyridazine-3-carboxylic acid methyl ester 在 盐酸 、 palladium 10% on activated carbon 、 氢气 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 1,4-二氧六环 、 甲醇 、 二氯甲烷 为溶剂， 20.0 ℃ 、101.33 kPa 条件下， 反应 21.0h， 生成 methyl (S)-1-((S)-3-(3-hydroxyphenyl)-2-((S)-3-methyl-2-(4-(pyridin-2-yldisulfanyl)butanamido)butanamido)propanoyl)hexahydropyridazine-3-carboxylate
  参考文献：
  名称：

  METHODS AND REAGENTS FOR ANALYZING PROTEIN-PROTEIN INTERFACES

  摘要：

  本公开提供了用于分析蛋白质-蛋白质界面的方法和试剂，例如展示蛋白质（例如FKBP家族成员、环肽酶家族成员或PIN1）与靶蛋白质之间的界面。在某些实施例中，靶蛋白质和/或展示蛋白质是细胞内蛋白质。在某些实施例中，靶蛋白质和/或展示蛋白质是哺乳动物蛋白质。

  公开号：

  US20210285955A1
• 作为产物：
  描述：

  3-(3-羟基苯基)丙酸 在 palladium on barium sulfate lithium hydroxide 、 sodium hydroxide 、 2,4,6-三异丙基苯磺酰叠氮化物 、 氢气 、 双氧水 、 三甲基乙酰氯 、 双(三甲基硅烷基)氨基钾 、 potassium carbonate 、 三乙胺 作用下， 以 四氢呋喃 、 乙醚 、 二氯甲烷 、 水 、 乙酸乙酯 为溶剂， 生成 (S)-1-[(S)-3-(3-Benzyloxy-phenyl)-2-((S)-2-tert-butoxycarbonylamino-3-methyl-butyrylamino)-propionyl]-hexahydro-pyridazine-3-carboxylic acid methyl ester
  参考文献：
  名称：

  A synthesis of the C1N12 tripeptide fragment of sanglifehrin A

  摘要：

  The synthesis of the C-1-N-12 tripeptide of the novel immunosuppressant sanglifehrin A is described. Evans oxazolidinone methodology was used to install the C8 stereocentre of the meta-tyrosine sub-unit. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(99)00212-9

文献信息

• 협동 결합에 참여하는 화합물 및 그의 용도
  申请人：REVOLUTION MEDICINES, INC. 레볼루션 메디슨즈, 인크.(520190060181)

  公开号：KR20200003803A

  公开（公告）日：2020-01-10

  본 발명은 예를 들어 프리젠터 단백질 (예를 들어, FKBP 계열의 구성원, 사이클로필린 계열의 구성원, 또는 PIN1) 및 표적 단백질 (예를 들어, 진핵 표적 단백질 예컨대 포유동물 표적 단백질 또는 진균 표적 단백질 또는 원핵 표적 단백질 예컨대 박테리아 표적 단백질)에 대한 결합을 통해 생물학적 과정을 조절할 수 있는 화합물 (예를 들어, 거대환형 화합물)을 특징으로 한다. 이러한 화합물은 내인성 세포내 프리젠터 단백질, 예컨대 FKBP 또는 사이클로필린을 결합하고, 생성된 2원 복합체는 선택적으로 결합하여 세포내 표적 단백질의 활성을 조절한다. 프리젠터 단백질, 화합물 및 표적 단백질 중의 3원 복합체의 형성은 단백질-화합물 및 단백질-단백질 상호작용 모두에 의해 유도되고, 둘 모두는 표적화된 단백질의 활성의 조절을 위해 요구된다.

  本发明涉及一种通过结合主持蛋白质（例如FKBP家族成员、环肌凝蛋白家族成员或PIN1等）和靶蛋白（例如真核靶蛋白如哺乳动物靶蛋白或真菌靶蛋白或原核靶蛋白如细菌靶蛋白）来调节生物学过程的化合物（例如大环状化合物）。这些化合物结合内源性细胞内主持蛋白质，例如FKBP或环肌凝蛋白，并且生成的二聚体可以选择性地结合以调节细胞内靶蛋白的活性。主持蛋白质、化合物和靶蛋白中的三聚体形成受蛋白质-化合物和蛋白质-蛋白质相互作用的诱导，两者都是为了调节靶蛋白的活性而需要的。
• Synthesis of the Southern Tripeptide (C₁–N₁₂) of Sanglifehrins Using Asymmetric Organocatalysis
  作者：Laghuvarapu Radhika、Srivari Chandrasekhar

  DOI：10.1080/00397911.2014.947653

  日期：2014.12.17

  The tripeptide southern region of the novel cyclophilin binding natural product macrolides, namely sanglifehrins, is synthesized involving asymmetric organocatalysis as chirality-inducing step. List's asymmetric alpha-amination was used in the synthesis of the m-hydroxyphenylalanine part, whereas alpha-hydrazination was used for the piperazic ester part.
• COMPOUNDS THAT PARTICIPATE IN COOPERATIVE BINDING AND USES THEREOF
  申请人：Revolution Medicines, Inc.

  公开号：US20200199102A1

  公开（公告）日：2020-06-25

  The invention features compounds (e.g., macrocyclic compounds) capable of modulating biological processes, for example through binding to a presenter protein (e.g., a member of the FKBP family, a member of the cyclophilin family, or PIN1) and a target protein (e.g., a eukaryotic target protein such as a mammalian target protein or a fungal target protein or a prokaryotic target protein such as a bacterial target protein). These compounds bind endogenous intracellular presenter proteins, such as the FKBPs or cyclophilins, and the resulting binary complexes selectively bind and modulate the activity of intracellular target proteins. Formation of a tripartite complex among the presenter protein, the compound, and the target protein is driven by both protein-compound and protein-protein interactions, and both are required for modulation of the targeted protein's activity.
• METHODS AND REAGENTS FOR ANALYZING PROTEIN-PROTEIN INTERFACES
  申请人：Revolution Medicines, Inc.

  公开号：US20210285955A1

  公开（公告）日：2021-09-16

  The present disclosure provides methods and reagents useful for analyzing protein-protein interfaces such as interfaces between a presenter protein (e.g., a member of the FKBP family, a member of the cyclophilin family, or PIN1) and a target protein. In some embodiments, the target and/or presenter proteins are intracellular proteins. In some embodiments, the target and/or presenter proteins are mammalian proteins.

  本公开提供了用于分析蛋白质-蛋白质界面的方法和试剂，例如展示蛋白质（例如FKBP家族成员、环肽酶家族成员或PIN1）与靶蛋白质之间的界面。在某些实施例中，靶蛋白质和/或展示蛋白质是细胞内蛋白质。在某些实施例中，靶蛋白质和/或展示蛋白质是哺乳动物蛋白质。
• A synthesis of the C1N12 tripeptide fragment of sanglifehrin A
  作者：Rolf Bänteli、Ivan Brun、Philip Hall、Rainer Metternich

  DOI：10.1016/s0040-4039(99)00212-9

  日期：1999.3

  The synthesis of the C-1-N-12 tripeptide of the novel immunosuppressant sanglifehrin A is described. Evans oxazolidinone methodology was used to install the C8 stereocentre of the meta-tyrosine sub-unit. (C) 1999 Elsevier Science Ltd. All rights reserved.