N-{[17-(5-fluoropyridin-3-yl)estra-1,3,5(10),16-tetraen-3-yl]carbonyl}-N-methyl-β-alanine | 1428988-21-9

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: N-{[17-(5-fluoropyridin-3-yl)estra-1,3,5(10),16-tetraen-3-yl]carbonyl}-N-methyl-β-alanine
• 英文别名: BAY-1128688；beta-Alanine, N-((17-(5-fluoro-3-pyridinyl)estra-1,3,5(10),16-tetraen-3-yl)carbonyl)-N-methyl-；3-[[(8S,9S,13S,14S)-17-(5-fluoropyridin-3-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]-methylamino]propanoic acid
• CAS: 1428988-21-9
• 化学式: C₂₈H₃₁FN₂O₃
• 分子量: 462.564
• InChiKey: JFRWOHRGXFCADF-XVTSZCMISA-N

物化性质

• 沸点：
  666.8±55.0 °C(Predicted)
• 密度：
  1.239±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  34
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  70.5
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  tert-butyl N-{[17-(5-fluoropyridin-3-yl)estra-1,3,5(10),16-tetraen-3-yl]carbonyl}-N-methyl-β-alaninate 以89的产率得到N-{[17-(5-fluoropyridin-3-yl)estra-1,3,5(10),16-tetraen-3-yl]carbonyl}-N-methyl-β-alanine
  参考文献：
  名称：

  Estra-1,3,5(10),16-tetraene-3-carboxamide derivatives, processes for their preparation, pharmaceutical preparations comprising them and their use for preparing medicaments

  摘要：

  本发明涉及AKR1C3抑制剂及其制备工艺，以及它们在治疗和/或预防疾病方面的应用，还包括它们用于制备治疗和/或预防疾病的药物，特别是出血性疾病和子宫内膜异位症。

  公开号：

  US20140249119A1

文献信息

• Estra-1,3,5(10),16-tetraene-3-carboxamide derivatives, processes for their preparation, pharmaceutical preparations comprising them and their use for preparing medicaments
  申请人：BAYER PHARMA AKTIENGESELLSCHAFT

  公开号：US20140249119A1

  公开（公告）日：2014-09-04

  The invention relates to AKR1C3 inhibitors and to processes for their preparation, to their use for the treatment and/or prophylaxis of diseases and also to their use for preparing medicaments for the treatment and/or prophylaxis of diseases, in particular bleeding disorders and endometriosis.

  这项发明涉及AKR1C3抑制剂以及它们的制备过程，以及它们用于治疗和/或预防疾病的用途，还包括它们用于制备用于治疗和/或预防疾病的药物，特别是出血性疾病和子宫内膜异位症。
• NOVEL STEROIDAL 17-BETA HETEROARYL COMPOUNDS AS INHIBITORS OF AKR1C3
  申请人：Bayer Pharma Aktiengesellschaft

  公开号：EP3421483A1

  公开（公告）日：2019-01-02

  The invention relates to novel steroidal 17-beta heteroaryl compounds as AKR1C3 inhibitors, to the use thereof for the treatment and/or prophylaxis of diseases and to the use thereof for the production of medicaments for treatment and/or prophylaxis of diseases, especially of gynecological disorders, hyperproliferative disorders, metabolic disorders, or inflammatory disorders as well as prostate cancer including castration-resistant prostate cancer as a sole agent or in combination with other active ingredients.

  这项发明涉及一种新颖的类固醇17-β杂环芳基化合物，作为AKR1C3抑制剂的用途，用于治疗和/或预防疾病，并用于制备治疗和/或预防疾病的药物，特别是治疗妇科疾病、高增殖性疾病、代谢性疾病或炎症性疾病以及包括去势抵抗性前列腺癌在内的前列腺癌，作为单一药剂或与其他活性成分组合使用。
• [EN] LOW-DOSED ORAL DOSAGE FORMS FOR TREATMENT OF DISEASES<br/>[FR] POSOLOGIQUES ORALES À FAIBLE DOSE POUR LE TRAITEMENT DE MALADIES.
  申请人：BAYER PHARMA AG

  公开号：WO2018011015A1

  公开（公告）日：2018-01-18

  The present invention relates to a low-dosed oral dosage form for treatment and/or prophylaxis of diseases, especially of endometriosis, polycystic ovary syndrome and/or atopic dermatitis. More particularly, the present invention concerns oral dosage forms comprising up to 120 mg N- [17-(5- Fluoropyridin-3-yl)estra-l,3,5(10),16-tetraen-3-yl]carbonyl} -N-methyl-P-alanine per day.

  本发明涉及一种治疗和/或预防疾病的低剂量口服剂型，特别是治疗子宫内膜异位症、多囊卵巢综合征和/或特应性皮炎。更具体地，本发明涉及口服剂型，每天含有高达120毫克N- [17-(5-氟吡啶-3-基)雌二烯-1,3,5(10),16-四烯-3-基]羧酰}-N-甲基-P-丙氨酸。
• LOW-DOSED ORAL DOSAGE FORM OF AN AKR1C3 INHIBITOR FOR TREATMENT OF DISEASES
  申请人：Bayer Pharma Aktiengesellschaft

  公开号：EP3269373A1

  公开（公告）日：2018-01-17

  The present invention relates to a low-dosed oral dosage form for treatment and/or prophylaxis of diseases, especially of endometriosis, polycystic ovary syndrome and atopic dermatitis. More particularly, the present invention concerns oral dosage forms comprising up to 120 mg N-[17-(5-Fluoropyridin-3-yl)estra-1,3,5(10),16-tetraen-3-yl]carbonyl}-N-methyl-β-alanine per day..

  本发明涉及一种低剂量口服剂型，用于治疗和/或预防疾病，特别是子宫内膜异位症、多囊卵巢综合征和特应性皮炎。更具体地说，本发明涉及一种口服剂型，包含每天最多 120 毫克的 N-[17-(5-氟吡啶-3-基)雌甾-1,3,5(10),16-四烯-3-基]羰基}-N-甲基-β-丙氨酸。
• ESTRA-1,3,5(10),16-TETRAEN-3-CARBOXAMID-DERIVATE, VERFAHREN ZU IHRER HERSTELLUNG, PHARMAZEUTISCHE PRÄPARATE, DIE DIESE ENTHALTEN, SOWIE DEREN VERWENDUNG ZUR HERSTELLUNG VON ARZNEIMITTELN
  申请人：Bayer Intellectual Property GmbH

  公开号：EP2760878B1

  公开（公告）日：2015-10-28