XCT790 | 796844-24-1

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• 英文名称: XCT790
• 英文别名: (2E)-3-(4-{[2,4-bis(trifluoromethyl)benzyl]oxy}-3-methoxyphenyl)-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acrylamide；(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• CAS: 796844-24-1；725247-18-7
• 化学式: C₂₃H₁₃F₉N₄O₃S
• 分子量: 596.433
• InChiKey: HQFNFOOGGLSBBT-AWNIVKPZSA-N

物化性质

• 溶解度：
  二甲基亚砜：≥10mg/mL

计算性质

• 辛醇/水分配系数(LogP)：
  6.6
• 重原子数：
  40
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  125
• 氢给体数：
  1
• 氢受体数：
  16

制备方法与用途

生物活性

XCT-790（化合物12）是一种有效的、选择性的雌激素相关受体α（ERRα）的反向激动剂，其IC50值为0.37 μM。它对ERRγ和雌激素受体ERα及ERβ均无活性。研究显示，XCT-790（化合物12）能够显著抑制体内肿瘤生长、促进血管生成，并诱导细胞凋亡。

靶点

Target	Value
ERRα (Cell-free assay)	0.37 μM

反应信息

• 作为产物：
  描述：

  2,4-双(三氟甲基)溴苄 在 potassium carbonate 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 39.0h， 生成 XCT790
  参考文献：
  名称：

  Identification of a Selective Inverse Agonist for the Orphan Nuclear Receptor Estrogen-Related Receptor α

  摘要：

  The estrogen-related receptor alpha (ERRalpha) is an orphan receptor belonging to the nuclear receptor superfamily. The physiological role of ERRalpha has yet to be established primarily because of lack of a natural ligand. Herein, we describe the discovery of the first potent and selective inverse agonist of ERRalpha. Through in vitro and in vivo studies, these ligands will elucidate the endocrine signaling pathways mediated by ERRalpha. including association with human disease states.

  DOI：

  10.1021/jm049334f

文献信息

• [EN] NITROGEN-CONTAINING HETEROCYCLIC COMPOUND<br/>[FR] COMPOSÉ HÉTÉROCYCLIQUE CONTENANT DE L'AZOTE
  申请人：TAKEDA PHARMACEUTICAL

  公开号：WO2013018929A1

  公开（公告）日：2013-02-07

  The present invention provides a novel compound having a superior activity as an ERR-α modulator and useful as an agent for the prophylaxis or treatment of ERR-α associated diseases. The present invention relates to a compound represented by the formula (1) wherein each symbol is as defined in the specification, or a salt thereof.

  本发明提供了一种新型的化合物，作为一种ERR-α调节剂具有优越的活性，并可作为预防或治疗与ERR-α相关疾病的药物。本发明涉及一种由公式(1)表示的化合物，其中每个符号如说明书中所定义，或其盐。
• DEUTERO-PHENFORMIN DERIVATIVES
  申请人：Enlibrium Inc

  公开号：US20170210704A1

  公开（公告）日：2017-07-27

  The present disclosure is directed to novel phenformin derivatives, and their pharmaceutically acceptable salts, solvates, or stereoisomers thereof. This disclosure also provides compositions and the use of such compositions in method of treating cancer, diabetes, or polycystic ovarian syndrome.

  本公开涉及新的苯乙双胍衍生物，以及它们的药用可接受的盐、溶剂化物或立体异构体。本公开还提供了此类化合物的组合物及其在治疗癌症、糖尿病或多囊卵巢综合征的方法中的用途。
• Quinolinones as Inhibitors of Translation Initiation Complex
  申请人：Sanford-Burnham Medical Research Institute

  公开号：US20180044324A1

  公开（公告）日：2018-02-15

  Provided herein are compounds and pharmaceutical compositions comprising quinolinones. The quinolinones and compositions thereof are useful as eukaryotic translation initiation factor 4F (eIF4F) complex modulators.

  本文提供了含喹啉酮的化合物和药物组合物。这些喹啉酮及其组合物可用作真核翻译起始因子4F（eIF4F）复合物调节剂。
• [EN] 3-PHENYL-N- ((1, 3, 4) THIADIAZOL-2-YL) -ACRYLAMIDE DERIVATIVES AND RELATED COMPOUNDS AS MODULATORS OF ESTROGEN-RELATED RECEPTORS FOR THE TREATMENT OF E.G. CANCER, RHEUMATOID ARTHRITIS OR NEUROLOGICAL DISORDERS<br/>[FR] DERIVES DE 3-PHENYL-N- ((1, 3, 4) THIADIAZOL-2-YL) -ACRYLAMIDE ET COMPOSES APPARENTES UTILES COMME MODULATEURS DES RECEPTEURS LIES A L'OESTROGENE DANS LE TRAITEMENT DU CANCER, DE L'ARTHRITE RHUMATOIDE OU DE TROUBLES NEUROLOGIQUES
  申请人：X CEPTOR THERAPEUTICS INC

  公开号：WO2005072731A1

  公开（公告）日：2005-08-11

  Compounds of formula (I) are provided as well as compositions and methods of using compounds of formula (I) for modulating the activity of the estrogen-related receptors and for the treatment, prevention, or amelioration of one or more symptoms of disease or disorder related to the activity of the estrogen-related receptor. Considering the wide range of activity of the nuclear hormone receptor ERRα, the compounds described herein which are capable of modulating ERRα activity, are useful for treating a range of disease states including cancer, diabetes, obesity, hyperlipidermia, arthritis, atherosclerosis, osteoporosis, anxiety, depression, Parkinson’s disease and Alzheimer’s disease. Formula (I). The substituents are defined in the claims.

  提供了化学式（I）的化合物，以及使用化学式（I）的化合物调节雌激素相关受体活性的组合物和方法，用于治疗、预防或改善与雌激素相关受体活性有关的一种或多种疾病或紊乱的症状。考虑到核激素受体ERRα的广泛活性范围，本文描述的能够调节ERRα活性的化合物，可用于治疗包括癌症、糖尿病、肥胖、高脂血症、关节炎、动脉粥样硬化、骨质疏松症、焦虑、抑郁症、帕金森病和阿尔茨海默病在内的一系列疾病状态。化学式（I）。取代基在权利要求中有定义。
• PROPHYLACTIC OR THERAPEUTIC AGENT FOR CANCER
  申请人：Hasuoka Atsushi

  公开号：US20120196864A1

  公开（公告）日：2012-08-02

  A compound represented by the formula (I): wherein each symbol is as described in the specification, or a salt thereof has a superior activity as an estrogen-related receptor-α modulator, and is useful as a prophylactic or therapeutic agent for cancer.

  化合物的化学式为（I）：其中每个符号如规范中所述，或其盐具有优越的活性作为雌激素相关受体-α调节剂，并且可用作预防或治疗癌症的药物。