2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-butyric acid | 68352-95-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-butyric acid
• 英文别名: Butyric acid, 2-(p-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzamido)-, (+-)-；2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoic acid
• CAS: 68352-95-4
• 化学式: C₁₉H₂₂N₈O₃
• 分子量: 410.435
• InChiKey: SBZUDTXGODOKBD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.8
• 重原子数：
  30
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  173
• 氢给体数：
  4
• 氢受体数：
  10

文献信息

• ENZYME INHIBITING COMPOUNDS
  申请人：Roberts Michael J.

  公开号：US20110112126A1

  公开（公告）日：2011-05-12

  The present invention is directed to compounds that are specifically structured to provide enzyme inhibition. In specific embodiments, the enzyme inhibiting compounds exhibit antifolate activity. Particularly, the inventive compounds are formed of an antifolate residue that is active in inhibiting one or more of TS, DHFR, GAR, FPGS, and AICAR Tfase. The enzyme inhibiting compounds are useful in a variety of methods of treatment, including treating abnormal cell proliferation and treating inflammation.

  本发明涉及一种具有特定结构以提供酶抑制作用的化合物。在具体实施例中，这些酶抑制化合物表现出抗叶酸活性。特别地，本发明的化合物由一个抗叶酸残基形成，该残基在抑制TS、DHFR、GAR、FPGS和AICAR Tfase中的一个或多个方面具有活性。这些酶抑制化合物在多种治疗方法中有用，包括治疗异常细胞增殖和治疗炎症。
• STABLE CRYSTALLINE SALTS OF ANTIFOLATE COMPOUNDS
  申请人：Pimplaskar Harish K.

  公开号：US20110124650A1

  公开（公告）日：2011-05-26

  The present invention provides stable crystalline polymorphic forms of antifolate compounds, particularly (S)-2-4-[2-(2,4-diamino-quinazolin-6-yl)-ethyl]-benzoylamino}-4-methylene-pentanedioic acid, dipotassium salt, and methods of preparation thereof The polymorphs may be in the form of hydrates. The invention further provides pharmaceutical compositions comprising the polymorphs and methods of treatment using the polymorphs. The polymorphs are useful in the treatment of multiple conditions, including abnormal cell proliferation, inflammatory diseases, asthma, and arthritis, and the polymorphs may be administered alone in or combination with on or more further active agents.
• SUBSTITUTED PYRROLO[2,3-D]PYRIMIDINES AS ANTIFOLATES
  申请人：Roberts Michael J.

  公开号：US20110152276A1

  公开（公告）日：2011-06-23

  The present invention is directed to antifolate compounds having the structure wherein: X is CHR 9 or NR 9 ; Y 1 , Y 2 , and Y 3 independently are O or S; V 1 and V 2 independently are O, S, or NZ; Z is H, optionally substituted alkyl, optionally substituted alkenyl, optionally substituted alkynyl, or alkaryl; R 1 and R 2 independently are H, optionally substituted alkyl, optionally substituted alkenyl, optionally substituted alkynyl, or alkaryl; R 3 is H, optionally substituted alkyl, optionally substituted alkenyl, optionally substituted alkynyl, optionally substituted alkoxy, hydroxyl, or halo; and R 4 , R 5 , R 6 , R 7 , R 8 , and R 9 independently are H, optionally substituted alkyl, optionally substituted alkenyl, optionally substituted alkynyl, acyl, —C(O)-alkyl, —C(O)-alkenyl, or —C(O)-alkynyl; as well as pharmaceutically acceptable esters, amides, salts, solvates, and prodrugs thereof. The compounds are useful in pharmaceutical compositions and in methods of treating multiple conditions, including abnormal cell proliferation, inflammatory diseases, asthma, and arthritis.
• ANTIFOLATE COMPOSITIONS
  申请人：Pimplaskar Harish K.

  公开号：US20110237609A1

  公开（公告）日：2011-09-29

  The present invention provides pharmaceutical compositions comprising an antifolate compound. The compositions can be prepared such that unit dosages of the composition exhibit excellent API content uniformity, such as by wet granulation or hot melt granulation. The pharmaceutical compositions are useful in the treatment of multiple conditions, including abnormal cell proliferation, inflammatory diseases, asthma, and arthritis.
• ANTIFOLATE COMBINATIONS
  申请人：Chelsea Therapeutics, Inc.

  公开号：US20140142109A1

  公开（公告）日：2014-05-22

  The present invention provides combinations of active agents, such combinations comprising one or more antifolate compounds. The particularly can include methotrexate and one or more further antifolate compounds. In specific embodiments, the combinations are useful for treating certain conditions, such as rheumatoid arthritis. The invention also provides articles useful to provide the combinations in desirable dosage forms and combinations. The combinations further may be useful in the treatment of further conditions, including abnormal cell proliferation, inflammatory diseases, asthma, and arthritis.