3-{[(3,4-二氯苯基)氨基]羰基}二环[2.2.1]庚-5-烯-2-羧酸 | 199735-88-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3-{[(3,4-二氯苯基)氨基]羰基}二环[2.2.1]庚-5-烯-2-羧酸
• 英文名称: 3-(N-(3,4-DICHLOROPHENYL)CARBAMOYL)-5-NORBORNENE-2-CARBOXYLIC ACID
• 英文别名: 3-[(3,4-Dichlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• CAS: 199735-88-1
• 化学式: C₁₅H₁₃Cl₂NO₃
• mdl: MFCD00167693
• 分子量: 326.179
• InChiKey: YSDNWNOGHQYWPK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  66.4
• 氢给体数：
  2
• 氢受体数：
  3

文献信息

• Therapeutic and diagnostic ligand systems comprising transport molecule binding properties and medicaments containing the same
  申请人：——

  公开号：US20030185793A1

  公开（公告）日：2003-10-02

  The invention relates to transport molecule binding ligand compounds which comprise a therapeutically and/or diagnostically active substance and a carrier molecule-affine substance with a high association constant to the carrier molecule. The invention also relates to medicaments containing these ligand compounds and to diagnostic kits.

  这项发明涉及与载体分子结合的配体化合物，其包括具有治疗和/或诊断活性物质以及与载体分子具有高结合常数的载体分子亲和物质。该发明还涉及含有这些配体化合物的药物和诊断试剂盒。
• TARGETING NAD BIOSYNTHESIS IN BACTERIAL PATHOGENS
  申请人：Mackerell, JR. Alexander

  公开号：US20120190708A1

  公开（公告）日：2012-07-26

  The emergence of multidrug-resistant pathogens necessitates the search for new antibiotics acting on previously unexplored targets. Nicotinate mononucleotide adenylyltransferase of the NadD family, an essential enzyme of NAD biosynthesis in most bacteria, was selected as a target for structure-based inhibitor development. To this end, the inventors have identified small molecule compounds that inhibit bacterial target enzymes by interacting with a novel inhibitory binding site on the enzyme while having no effect on functionally equivalent human enzymes.

  多重耐药病原体的出现需要寻找作用于先前未被开发的靶标的新抗生素。Nicotinate单核苷酸腺苷转移酶（NadD家族），是大多数细菌NAD生物合成的必需酶，被选为基于结构的抑制剂开发的目标。为此，发明人已经鉴定出小分子化合物，通过与酶上的新型抑制性结合位点相互作用来抑制细菌靶标酶，而对功能相当的人类酶没有影响。
• RUNX2 transcription factor inhibitors and uses thereof
  申请人：University of Maryland, Baltimore

  公开号：US10329246B2

  公开（公告）日：2019-06-25

  Provide herein are compounds with a general chemical structure of: Substituents R1 and R2 independently are H, Cl, F, Br, CH3, CF3, SH, —N(C1-3alkyl)2, —NHC(O)C1-3alkyl, or —NHC(O)C5-7cycloalkyl, substituent R3 is H or C1-3 alkyl and R4 is a bridged cycloalkene such as a bridged cyclohexene or a bridge-substituted cyclohexene. The compounds are therapeutics to treat a cancer, such as breast cancer, or metastatic cancers, to inhibit RUNX2 activity, such as protein expression, in a cancer cell and to increase survival of a subject with breast cancer.

  本文提供的化合物具有以下一般化学结构： 取代基 R1 和 R2 独立地为 H、Cl、F、Br、CH3、CF3、SH、-N(C1-3 烷基)2、-NHC(O)C1-3 烷基或-NHC(O)C5-7 环烷基，取代基 R3 为 H 或 C1-3 烷基，R4 为桥式环烯，如桥式环己烯或桥式取代环己烯。这些化合物是治疗癌症（如乳腺癌）或转移性癌症的药物，可抑制癌细胞中 RUNX2 的活性（如蛋白表达），提高乳腺癌患者的存活率。
• THERAPEUTISCHE UND DIAGNOSTISCHE LIGANDENSYSTEME MIT TRANSPORTMOLEKÜLBINDENDEN EIGENSCHAFTEN UND DIESE ENTHALTENDE ARZNEIMITTEL
  申请人：KTB Tumorforschungsgesellschaft mbH

  公开号：EP1272223B1

  公开（公告）日：2006-05-31
• RUNX2 TRANSCRIPTION FACTOR INHIBITORS AND USES THEREOF
  申请人：University of Maryland, Baltimore

  公开号：EP3271327A1

  公开（公告）日：2018-01-24