4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]-methoxy]phenyl]-1-piperazinyl]phenyl]-2,4-dihydro-2-[2-[(3-phenylpropyl)amino]-1-methylpropyl]-3H-1,2,4-triazol-3-one | 250255-35-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]-methoxy]phenyl]-1-piperazinyl]phenyl]-2,4-dihydro-2-[2-[(3-phenylpropyl)amino]-1-methylpropyl]-3H-1,2,4-triazol-3-one
• 英文别名: 4-[4-[4-[4-[[2-(2,4-Difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[3-(3-phenylpropylamino)butan-2-yl]-1,2,4-triazol-3-one
• CAS: 250255-35-7
• 化学式: C₄₄H₄₉F₂N₉O₄
• 分子量: 805.928
• InChiKey: MDYAPVAXQDTAMA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  59
• 可旋转键数：
  16
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  113
• 氢给体数：
  1
• 氢受体数：
  12

文献信息

• [EN] INHIBITORS OF NUCLEOSIDE METABOLISM<br/>[FR] INHIBITEURS DU METABOLISME DES NUCLEOSIDES
  申请人：ALBERT EINSTEIN COLLEGE OF MEDICINE OF YESHIVA UNIVERSITY

  公开号：WO1999019338A1

  公开（公告）日：1999-04-22

  (EN) The present invention provides compounds having formula (I) wherein A is CH or N; B is chosen from OH, NH2, NHR, H or halogen; D is chosen from OH, NH2, NHR, H, halogen or SCH3; R is an optionally substituted alkyl, aralkyl or aryl group; and X and Y are independently selected from H, OH or halogen except that when one of X and Y is hydroxy or halogen, the other is hydrogen; and Z is OH or, when X is hydroxy, Z is selected from hydrogen, halogen, hydroxy, SQ or OQ, Q is an optionally substituted alkyl, aralkyl or aryl group; or a tautomer thereof; of a pharmaceutically acceptable salt thereof; or an ester thereof; or a prodrug thereof; and compounds having formula (Ia) wherein A, X, Y, Z and R are defined for compounds of formula (I) where first shown above; E is chosen from CO2H or a corresponding salt form, CO2R, CN, CONH2, CONHR or CONR2; and G is chosen from NH2, NHCOR, NHCONHR or NHCSNHR; or a tautomer thereof, or a pharmaceutically acceptable salt thereof, or an ester thereof, of a prodrug thereof. The present invention also provides the use of the above compounds as pharmaceuticals, pharmaceutical compositions containing the compounds and processes for preparing the compounds.(FR) L'invention porte: sur des composés de formule (I) dans laquelle: A est CH ou N; B est choisi parmi OH, NH2, NHR, H ou halogène; D est choisi parmi OH, NH2, NHR, H, halogène ou SCH3; R est alkyle, aralkyle ou aryle facultativement substitués; et X et Y sont choisis indépendamment parmi OH, H ou halogène sous réserve que si l'un d'eux est halogène, l'autre soit H; et Z est OH ou si X est hydroxy, Z est OH ou, si X est hydroxy, z est choisi parmi H, halogène, hydroxy, SQ ou OQ (Q étant alkyle, aralkyle ou aryle facultativement substitués); ou sur un de leurs tautomères, ou sels pharmacocompatibles, ou esters, ou bioprécurseurs. L'invention porte également sur des composés de formule (Ia) dans laquelle: A, X, Y, Z et R sont définis comme ci-dessus; E est choisi parmi CO2H ou une forme de sel correspondante, CO2R, CN, CONH2, CONHR, ou CONR2; et G est choisi parmi NH2, NHCOR, NHCONHR ou NHCSNHR, ou sur un de leurs tautomères, ou sels pharmacocompatibles, ou esters, ou bioprécurseurs. L'invention porte en outre sur l'utilisation desdits composés sous forme de produits et préparations pharmaceutiques les contenant, et sur leurs procédés de préparation.

  本发明提供具有以下式子（I）的化合物，其中A为CH或N；B选择自OH，NH2，NHR，H或卤素；D选择自OH，NH2，NHR，H，卤素或SCH3；R为可选取的取代烷基，芳基烷基或芳基基团；X和Y独立选择自H，OH或卤素，但当X和Y中的一个为羟基或卤素时，另一个为氢；Z为OH或当X为羟基时，Z选择自氢，卤素，羟基，SQ或OQ，Q为可选取的取代烷基，芳基烷基或芳基基团；或其互变异构体；其药学上可接受的盐；或其酯；或其前药。本发明还提供具有以下式子（Ia）的化合物，其中A，X，Y，Z和R的定义与上述第一式相同；E选择自CO2H或相应的盐形式，CO2R，CN，CONH2，CONHR或CONR2；G选择自NH2，NHCOR，NHCONHR或NHCSNHR；或其互变异构体，或其药学上可接受的盐，或其酯，或其前药。本发明还提供上述化合物作为药物的用途，含有该化合物的药物组合物以及制备该化合物的过程。
• Water soluble azoles as broad-spectrum antifungals
  申请人：JANSSEN PHARMACEUTICA N.V.

  公开号：EP0957101A1

  公开（公告）日：1999-11-17

  The present invention concerns novel compounds of formula the N-oxide forms, the pharmaceutically acceptable addition salts and stereochemically isomeric forms thereof, wherein L represent a radical of formula wherein each Alk independently represents an optionally substituted C1-6alkanediyl; n is 1, 2 or 3; Y is O, S or NR2; R1 represents hydrogen, aryl, Het1, or an optionally substituted C1-6alkyl; each R2 independently represents hydrogen or C1-6alkyl; or in case R1 and R2 are attached to the same nitrogen atom, they may be taken together to form a heterocyclic radical; or they may be taken together to form an azido radical; each R3 independently represents hydrogen, hydroxy or C1-4alkyloxy; aryl represents phenyl, naphthalenyl, 1,2,3,4-tetrahydro-naphthalenyl, indenyl or indanyl; each of said aryl groups may optionally be substituted; Het1 represents an optionally substituted monocyclic or bicyclic heterocyclic radical; Het2 is the same as Het1 and may also be piperazinyl, homopiperazinyl, 1,4-dioxanyl, morpholinyl, thiomorpholinyl; R6 represents hydrogen or C1-4alkyl; R7 represents hydrogen or C1-4alkyl; or R6 and R7 taken together form a bivalent radical of formula -N=CH- (i), -CH=N- (ii), -CH=CH-(iii), wherein one hydrogen atom in the radicals (i) and (ii) may be optionally be replaced and up to two hydrogen atoms in radical (iii) may optionally be replaced; D represents a trisubstituted (1,3-dioxolane or tetrahydrofuran) derivative; as antifungals; their processes for preparation, compositions containing them and their use as a medicine.

  本发明涉及式如下的新型化合物 其 N-氧化物形式、药学上可接受的加成盐及其立体化学异构形式，其中 L 代表式中的基团 其中每个 Alk 独立地代表任选取代的 C1-6 烷二基；n 是 1、2 或 3；Y 是 O、S 或 NR2；R1 代表氢、芳基、Het1 或任选取代的 C1-6 烷基；每个 R2 独立地代表氢或 C1-6 烷基；或者在 R1 和 R2 连接到相同氮原子的情况下，它们可以一起形成杂环基；每个 R3 独立地代表氢、羟基或 C1-4 烷氧基；芳基代表苯基、萘基、1,2,3,4-四氢萘基、茚基或茚满基；每个所述芳基可任选被取代；Het1 代表任选取代的单环或双环杂环基；Het2 与 Het1 相同，也可以是哌嗪基、均哌嗪基、1,4-二氧杂环基、吗啉基、硫代吗啉基；R6 代表氢或 C1-4 烷基；R7 代表氢或 C1-4 烷基；或 R6 和 R7 合在一起形成式-N=CH-(i)、-CH=N-(ii)、-CH=CH-(iii)的二价基，其中基(i)和(ii)中的一个氢原子可选择被置换，基(iii)中的最多两个氢原子可选择被置换；D 代表三取代的（1,3-二氧戊环或四氢呋喃）衍生物；作为抗真菌剂；其制备工艺、含有它们的组合物及其作为药物的用途。
• EP1023308A4
  申请人：——

  公开号：EP1023308A4

  公开（公告）日：2002-05-29
• INHIBITORS OF NUCLEOSIDE METABOLISM
  申请人：ALBERT EINSTEIN COLLEGE OF MEDICINE OF YESHIVA UNIVERSITY

  公开号：EP1023308A1

  公开（公告）日：2000-08-02
• WATER SOLUBLE AZOLES AS BROAD-SPECTRUM ANTIFUNGALS
  申请人：JANSSEN PHARMACEUTICA N.V.

  公开号：EP1077976A1

  公开（公告）日：2001-02-28