1-Methyl-2,4-dioxo-3-(3-phenyl-propyl)-1,2,3,4-tetrahydro-thieno[2,3-d]pyrimidine-6-carboxylic acid benzyl ester | 448966-34-5

• 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: 1-Methyl-2,4-dioxo-3-(3-phenyl-propyl)-1,2,3,4-tetrahydro-thieno[2,3-d]pyrimidine-6-carboxylic acid benzyl ester
• 英文别名: Benzyl 1-methyl-2,4-dioxo-3-(3-phenylpropyl)thieno[2,3-d]pyrimidine-6-carboxylate
• CAS: 448966-34-5
• 化学式: C₂₄H₂₂N₂O₄S
• 分子量: 434.516
• InChiKey: HCEANRQNOQBTIQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  31
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  95.2
• 氢给体数：
  0
• 氢受体数：
  5

文献信息

• Fused pyrimidinone matrix metalloproteinase inhibitors
  申请人：——

  公开号：US20030004172A1

  公开（公告）日：2003-01-02

  Selective MMP-13 inhibitors are fused pyrimidinones of the formula 1 or a pharmaceutically acceptable salt thereof, wherein: W, together with the carbon atoms to which it is attached, form a 5-membered ring diradical 2 X is O, S, SO, SO 2 , NR 5 , or CH 2 ; 3 B is O or NR 5 ; or A and B are taken together to form —C≡C—; R 1 , R 4 , and R 5 are hydrogen, alkyl, alkenyl, alkynyl, (CH 2 ) n aryl, (CH 2 ) n cycloalkyl, C 1 -C 6 alkanoyl, or (CH 2 ) n heteroaryl; R 2 and R 3 are hydrogen, alkyl, alkenyl, alkynyl CN, NO 2 , NR 4 R 5 , (CH 2 ) n cycloalkyl, (CH 2 ) n aryl, or (CH 2 ) n heteroaryl; R 2 may further be halo; n is an integer of from 0 to 5; and R 4 and R 5 when taken together with a nitrogen to which they are both attached complete a 3- to 8-membered ring containing carbon atoms and optionally containing O, S, or N, and substituted or unsubstituted; with the proviso that R 1 and R 3 are not both selected from hydrogen and C 1 -C 6 alkyl.

  选择性MMP-13抑制剂是具有以下结构的嘧啶酮类化合物或其药用盐： 其中： W与其连接的碳原子一起形成一个5元环二自由基； X为O、S、SO、SO2、NR5或CH2； B为O或NR5； 或A和B结合形成—C≡C—； R1、R4和R5为氢、烷基、烯基、炔基、( )n芳基、( )n环烷基、C1-C6烷酰基或( )n杂环芳基； R2和R3为氢、烷基、烯基、炔基、CN、NO2、NR4R5、( )n环烷基、( )n芳基或( )n杂环芳基；R2还可以是卤素； n为0到5的整数； R4和R5与它们都连接的氮一起形成含碳原子且可选择含有O、S或N的3-8元环，可以是取代或未取代的； 但要注意R1和R3不同时选择自氢和C1-C6烷基。
• COMBINATION OF AN ALLOSTERIC INHIBITOR OF MATRIX METALLOPROTEINASE-13 WITH A SELECTIVE INHIBITOR OF CYCLOOXYGENASE-2 THAT IS NOT CELECOXIB OR VALDECOXIB
  申请人：Warner-Lambert Company LLC

  公开号：EP1531904A1

  公开（公告）日：2005-05-25
• [EN] COMBINATION OF AN ALLOSTERIC INHIBITOR OF MATRIX METALLOPROTEINASE-13 WITH A SELECTIVE INHIBITOR OF CYCLOOXYGENASE-2 THAT IS NOT CELECOXIB OR VALDECOXIB<br/>[FR] COMBINAISON D'UN INHIBITEUR ALLOSTERIQUE DE METALLOPROTEINASE MATRICIELLE 13 AVEC UN INHIBITEUR SELECTIF DE CYCLOOXYGENASE-2, A L'EXCEPTION DU CELECOXIB OU DU VALDECOXIB
  申请人：WARNER LAMBERT CO

  公开号：WO2004007024A1

  公开（公告）日：2004-01-22

  This invention provides a combination, comprising an allosteric inhibitor of MMP-13, or a pharmaceutically acceptable salt thereof, and a selective inhibitor of COX-2, or a pharmaceutically acceptable salt thereof, that is not celecoxib or valdecoxib. This invention also provides a method of treating a disease that is responsive to inhibition of MMP-13 and cyclooxygenase-2, comprising administering to a patient suffering from such a disease the invention combination comprising an allosteric inhibitor of MMP-13, or a pharmaceutically acceptable salt thereof, and a selective inhibitor of COX-2, or a pharmaceutically acceptable salt thereof, that is not celecoxib or valdecoxib. This invention also provides a pharmaceutical composition, comprising the invention combination comprising an allosteric inhibitor of MMP-13, or a pharmaceutically acceptable salt thereof, with a selective inhibitor of COX-2, or a pharmaceutically acceptable salt thereof, that is not celecoxib or valdecoxib, and a pharmaceutically acceptable carrier, diluent, or excipient. The invention further provides a combination, comprising an allosteric inhibitor of MMP-13, or a pharmaceutically acceptable salt thereof, with an NSATD, or a pharmaceutically acceptable salt thereof. This invention also provides a method of treating a disease that is responsive to inhibition of MMP-13 and cyclooxygenase-2, comprising administering to a patient suffering from such a disease the invention combination comprising an allosteric inhibitor of MMP-13, or a pharmaceutically acceptable salt thereof, with an NSAID, or a pharmaceutically acceptable salt thereof. This invention also provides a pharmaceutical composition, comprising the invention combination comprising an allosteric inhibitor of MMP-13, or a pharmaceutically acceptable salt thereof, with an NSAID, or a pharmaceutically acceptable salt thereof, and a pharmaceutically acceptable carrier, diluent, or excipient. The invention combinations may also be further combined with other pharmaceutical agents depending on the disease being treated.