3α-amino-6α,7β-dihydroxyandrostan-17-one acetic acid salt | 371767-30-5

• 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: 3α-amino-6α,7β-dihydroxyandrostan-17-one acetic acid salt
• 英文别名: acetic acid;(3R,6R,7R,8R,9S,10R,13S,14S)-3-amino-6,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
• CAS: 371767-30-5
• 化学式: C₂H₄O₂*C₁₉H₃₁NO₃
• 分子量: 381.513
• InChiKey: HEMIDLNLJHXBPG-OZHXXRBGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.96
• 重原子数：
  27
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  121
• 氢给体数：
  4
• 氢受体数：
  6

文献信息

• 3-nitrogen-6,7-dioxygen steroids and uses related thereto
  申请人：——

  公开号：US20020072510A1

  公开（公告）日：2002-06-13

  A compound of the formula 1 and pharmaceutically acceptable salts, solvates, stereoisomers and prodrugs thereof, in isolation or in mixture, wherein, independently at each occurrence: R 1 and R 2 are selected from hydrogen, oxygen so as to form nitro or oxime, amino, sulfate, and sulfonic acid, and organic groups having 1-30 carbons and optionally containing 1-6 heteroatoms selected from nitrogen, oxygen, phosphorous, silicon, and sulfur, where R 1 and R 2 may, together with the N to which they are both bonded, form a heterocyclic structure that may be part of an organic group having 1-30 carbons and optionally containing 1-6 heteroatoms selected from nitrogen, oxygen and silicon, and where R 1 may be a 2, or 3 atom chain to numeral 2 so that —N—R 1 — forms part of a fused bicyclic structure to ring A; R 3 and R 4 are selected from direct bonds to 6 and 7 respectively so as to form carbonyl groups, hydrogen, or a protecting group such that R 3 and/or R 4 is part of hydroxyl or carbonyl protecting group; numerals 1 through 17 each represent a carbon having substitution as described. The compounds may be formulated into pharmaceutical compositions, and used in the treatment and/or prevention of various conditions, including inflammation, asthma, an allergic disease, chronic obstructive pulmonary disease, atopic dermatitis, solid tumors, AIDS, ischemia, and cardiac arrhythmias.

  该化合物的结构式为1，其中药学上可接受的盐、溶剂化合物、立体异构体和前药，可以独立地出现或混合出现，其中在每个出现的情况下：R1和R2选择氢、氧以形成硝基或肟基、氨基、硫酸盐和磺酸基，以及具有1-30个碳并且可选地含有1-6个异原子，所选的异原子包括氮、氧、磷、硅和硫的有机基团，其中R1和R2可以与它们都连接的N一起形成杂环结构，该杂环结构可以是有机基团的一部分，该有机基团具有1-30个碳并且可选地含有1-6个异原子，所选的异原子包括氮、氧和硅，其中R1可以是一个2或3原子链到数字2，以使—N—R1—成为融合的双环结构的一部分到环A；R3和R4选择直接键到6和7，以形成羰基基团、氢或保护基，使得R3和/或R4成为羟基或羰基保护基的一部分；数字1到17分别表示具有所述取代的碳。这些化合物可以制成药物组合物，并用于治疗和/或预防各种疾病，包括炎症、哮喘、过敏性疾病、慢性阻塞性肺疾病、特应性皮炎、实体瘤、艾滋病、缺血和心律失常。
• 3-Nitrogen-6,7-dioxygen steroids and uses related thereto
  申请人：——

  公开号：US20040034216A1

  公开（公告）日：2004-02-19

  A compound of formula (I) and pharmaceutical acceptable salts, solvates, stereoisomers and prodrugs thereof, in isolation or in mixture, wherein, independently at each occurrence: R 1 and R 2 are selected from hydrogen, oxygen so as to form nitro or oxime, amino, sulfate, and sulfonic acid, and organic groups having 1-30 carbons and optionally containing 1-6 heteroatoms selected from nitrogen, oxygen, phosphorous, silicon, and sulfur, where R 1 and R 2 may, together with the N to which they are both bonded, form a heterocyclic structure that may be part of an organic group having 1-30 carbons and optionally containing 1-6 heteroatoms selected from nitrogen, oxygen and silicon, and where R 1 may be a 2, or 3 atom chain to numeral 2 so that —N—R 1 — forms part of a fused bicyclic structure to ring A; R 3 and R 4 are selected from direct bonds to 6 and 7 respectively so as to form carbonyl groups, hydrogen, or a protecting group such that R 3 and/or R 4 is part of hydroxyl or carbonyl protecting group; numerals 1 through 17 each represent a carbon having substitution as described. The compounds may be formulated into pharmaceutical compositions, and used in the treatment and/or prevention of various conditions, including inflammation, asthma, an allergic disease, chronic obstructive pulmonary disease, atopic dermatitis, solid tumors, AIDS, ischemia, and cardiac arrhythmias.

  一种式（I）化合物及其可接受的盐类、溶液剂、立体异构体和原药，单独存在或混合存在，其中，在每次出现时，独立地R 1 和 R 2 选自氢、可形成硝基或肟的氧、氨基、硫酸盐和磺酸，以及具有 1-30 个碳原子并可选含有 1-6 个选自氮、氧、磷、硅和硫的杂原子的有机基团，其中 R 1 和 R 2 可与它们都键合的 N 一起形成杂环结构，该结构可以是具有 1-30 个碳原子并可选含有 1-6 个选自氮、氧和硅的杂原子的有机基团的一部分，且其中 R 1 可以是数字 2 的 2 个或 3 个原子链，这样 -N-R 1 - 构成环 A 的融合双环结构的一部分；R 3 和 R 4 分别选自与 6 和 7 的直接键，以形成羰基、氢或保护基团，从而使 R 3 和/或 R 4 是羟基或羰基保护基团的一部分；数字 1 至 17 分别代表具有所述取代作用的碳。这些化合物可配制成药物组合物，用于治疗和/或预防各种疾病，包括炎症、哮喘、过敏性疾病、慢性阻塞性肺病、特应性皮炎、实体瘤、艾滋病、缺血和心律失常。
• 3-Nitrogen-6, 7-dioxygen steroids and uses related thereto
  申请人：Inflazyme Pharmaceuticals Ltd.

  公开号：US20040138186A1

  公开（公告）日：2004-07-15

  A compound of the formula 1 and pharmaceutically acceptable salts, solvates, stereoisomers and prodrugs thereof, in isolation or in mixture, wherein, independently at each occurrence: R 1 and R 2 are selected from hydrogen, oxygen so as to form nitro or oxime, amino, sulfate, and sulfonic acid, and organic groups having 1-30 carbons and optionally containing 1-6 heteroatoms selected from nitrogen, oxygen, phosphorous, silicon, and sulfur, where R 1 and R 2 may, together with the N to which they are both bonded, form a heterocyclic structure that may be part of an organic group having 1-30 carbons and optionally containing 1-6 heteroatoms selected from nitrogen, oxygen and silicon, and where R 1 may be a 2, or 3 atom chain to numeral 2 so that —N—R 1 — forms part of a fused bicyclic structure to ring A; R 3 and R 4 are selected from direct bonds to 6 and 7 respectively so as to form carbonyl groups, hydrogen, or a protecting group such that R 3 and/or R 4 is part of hydroxyl or carbonyl protecting group; numerals 1 through 17 each represent a carbon having substitution as described. The compounds may be formulated into pharmaceutical compositions, and used in the treatment and/or prevention of various conditions, including inflammation, asthma, an allergic disease, chronic obstructive pulmonary disease, atopic dermatitis, solid tumors, AIDS, ischemia, and cardiac arrhythmias.

  式中的化合物 1 及其单独或混合物的药学上可接受的盐、溶液剂、立体异构体和原药，其中，在每次出现时，独立地R 1 和 R 2 选自氢、可形成硝基或肟的氧、氨基、硫酸盐和磺酸，以及具有 1-30 个碳原子并可选含有 1-6 个选自氮、氧、磷、硅和硫的杂原子的有机基团，其中 R 1 和 R 2 可与它们都键合的 N 一起形成杂环结构，该结构可以是具有 1-30 个碳原子并可选含有 1-6 个选自氮、氧和硅的杂原子的有机基团的一部分，且其中 R 1 可以是数字 2 的 2 个或 3 个原子链，这样 -N-R 1 - 构成环 A 的融合双环结构的一部分；R 3 和 R 4 分别选自与 6 和 7 的直接键，以形成羰基、氢或保护基团，从而使 R 3 和/或 R 4 是羟基或羰基保护基团的一部分；数字 1 至 17 分别代表具有所述取代作用的碳。这些化合物可配制成药物组合物，用于治疗和/或预防各种疾病，包括炎症、哮喘、过敏性疾病、慢性阻塞性肺病、特应性皮炎、实体瘤、艾滋病、缺血和心律失常。
• 3-NITROGEN-6,7-DIOXYGEN STEROIDS AND USES RELATED THERETO
  申请人：Inflazyme Pharmaceuticals, Ltd.

  公开号：EP1278763B1

  公开（公告）日：2007-02-14
• US6635629B2
  申请人：——

  公开号：US6635629B2

  公开（公告）日：2003-10-21