N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N'-(1-naphthyl)urea

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N'-(1-naphthyl)urea
• 英文别名: 1-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-3-naphthalen-1-ylurea
• 化学式: C₂₆H₂₁N₃O₂S
• 分子量: 439.5
• InChiKey: FOJBGKIQCAHXOM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  32
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  91.5
• 氢给体数：
  2
• 氢受体数：
  4

文献信息

• N,N' -DIARYLUREA, N,N' -DIARYLTHIOUREA AND N,N' -DIARYLGUANIDINO COMPOUNDS FOR USE IN TREATMENT AND PREVENTION OF INFLAMMATORY DISEASE
  申请人：Universität Innsbruck

  公开号：EP3315495A1

  公开（公告）日：2018-05-02

  A compound according to formula I wherein L is CH2-O, CH2-S, CH2-CH2, or CH=CH; R1 and R2 are independently selected out of H, halogen, C1 to C3 alkyl, halogenated C1 to C3 alkyl, C1 to C3 alkyloxy, or halogenated C1 to C3 alkyloxy; Ar is an aryl moiety, preferably phenyl or naphthyl, or a moncyclic- or bicyclic heteroaryl moiety, wherein optionally the aryl or heteroaryl moiety is further substituted; X is O, S, or NR3, wherein R3 is H, C1 to C3 alkyl, halogenated C1 to C3 alkyl, or tert-butyloxycarbonyl; Y is O, S, NR4 or N(R4)R5, wherein R4 and R5 are independently selected out of H or C1 to C3 alkyl; and wherein if Y is O, S, or NR4, then both A are NH, and the punctuated bonds represent a double bond to Y and single bonds to each A; or wherein if Y is N(R4)R5, then one A is N, the other A is NH, and the punctuated bonds represent a double bond to the A being N, a single bond to the A being NH and a single bond to Y; and use of such a compound in treatment or prevention of an inflammatory disease or an inflammation-related disorder.

  根据公式I，其中L为CH2-O， -S， - 或CH=CH；R1和R2分别选择自H，卤素，C1到C3烷基，卤代C1到C3烷基，C1到C3烷氧基，或卤代C1到C3烷氧基；Ar为芳基，最好为苯基或萘基，或者是单环或双环杂环芳基，其中芳基或杂环芳基可以进一步取代；X为O，S或NR3，其中R3为H，C1到C3烷基，卤代C1到C3烷基，或叔丁氧羰基；Y为O，S，NR4或N（R4）R5，其中R4和R5分别选择自H或C1到C3烷基；如果Y为O，S或NR4，则两个A均为NH，点线表示与Y形成双键，与每个A形成单键；如果Y为N（R4）R5，则一个A为N，另一个A为NH，点线表示与A为N形成双键，与A为NH形成单键，与Y形成单键；该化合物在治疗或预防炎症性疾病或与炎症相关的疾病中的用途。
• [EN] N,N'-DIARYLUREA, N,N'-DIARYLTHIOUREA AND N,N'-DIARYLGUANIDINO COMPOUNDS FOR USE IN TREATMENT AND PREVENTION OF INFLAMMATORY DISEASE<br/>[FR] COMPOSÉS DE N,N'-DIARYLURÉA, N,N'-DIARYLTHIOURÉA ET N,N'-DIARYLGUANIDINO POUR UTILISATION DANS LE TRAITEMENT ET LA PRÉVENTION D'UNE MALADIE INFLAMMATOIRE
  申请人：UNIV INNSBRUCK

  公开号：WO2018077898A1

  公开（公告）日：2018-05-03

  A compound according to formula (I) wherein L is CH2−O, CH2−S, CH2−CH2, or CH=CH; R1 and R2 are independently selected out of H, halogen, C1 to C3 alkyl, halogenated C1 to C3 alkyl, C1 to C3 alkyloxy, or halogenated C1 to C3 alkyloxy; Ar is an aryl moiety, preferably phenyl or naphthyl, or a moncyclic- or bicyclic heteroaryl moiety, wherein optionally the aryl or heteroaryl moiety is further substituted; X is O, S, or NR3, wherein R3 is H, C1 to C3 alkyl, halogenated C1 to C3 alkyl, or tert-butyloxycarbonyl; Y is O, S, NR4 or N(R4)R5, wherein R4 and R5 are independently selected out of H or C1 to C3 alkyl; and wherein if Y is O, S, or NR4, then both A are NH, and the punctuated bonds represent a double bond to Y and single bonds to each A; or wherein if Y is N(R4)R5, then one A is N, the other A is NH, and the punctuated bonds represent a double bond to the A being N, a single bond to the A being NH and a single bond to Y; and use of such a compound in treatment or prevention of an inflammatory disease or an inflammation-related disorder.