2-benzenesulfonylamino-5-methyl-benzoic acid | 138964-56-4

• 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-benzenesulfonylamino-5-methyl-benzoic acid
• 英文别名: 5-methyl-2-[(phenylsulfonyl)amino]benzoic acid；2-(benzenesulfonamido)-5-methylbenzoic acid
• CAS: 138964-56-4
• 化学式: C₁₄H₁₃NO₄S
• 分子量: 291.328
• InChiKey: HXQLTRSIZRSFTR-UHFFFAOYSA-N

物化性质

• 沸点：
  483.3±55.0 °C(Predicted)
• 密度：
  1.404±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  20
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  91.8
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2-benzenesulfonylamino-5-methyl-benzoic acid 在 氯化亚砜 作用下， 反应 3.5h， 生成 C₁₄H₁₂ClNO₃S
  参考文献：
  名称：

  [EN] 4-AMINOMETHYL BENZAMIDINE DERIVATIVES AND THEIR USE AS FACTOR VIIIA INHIBITORS
  [FR] DERIVES DE 4-AMINOMETHYL BENZAMIDINE ET LEUR UTILISATION EN TANT QU'INHIBITEURS DU FACTEUR VIIA

  摘要：

  这项发明涉及新颖的式(I)的4-氨甲基苯甲酰胺衍生物，其中Ar和X如描述和索赔中定义，以及它们的前药和药学上可接受的盐。这些化合物抑制由VIIa因子和组织因子诱导的凝血因子Xa、IXa和凝血酶的形成，并可用作药物。

  公开号：

  WO2006027135A1
• 作为产物：
  描述：

  4-羟基-6-甲基-2-喹啉酮 在 盐酸 、 sodium hydroxide 、 sodium nitrite 作用下， 反应 1.5h， 生成 2-benzenesulfonylamino-5-methyl-benzoic acid
  参考文献：
  名称：

  Fadda; Khalil; El-Habbal, Journal of the Indian Chemical Society, 1991, vol. 68, # 7, p. 393 - 395

  摘要：

  DOI：

文献信息

• 4-Aminomethyl benzamidine derivatives
  申请人：Banner William David

  公开号：US20060116410A1

  公开（公告）日：2006-06-01

  The invention is concerned with novel 4-aminomethyl benzamidine derivatives of formula (I) wherein Ar and X are as defined in the description and in the claims, as well as prodrugs and pharmaceutically acceptable salts thereof These compounds inhibit the formation of coagulation factors Xa, IXa and thrombin induced by factor VIIa and tissue factor and can be used as medicaments.

  这项发明涉及一种新的4-氨甲基苯胺衍生物，其化学式为(I)，其中Ar和X如描述和权利要求中所定义，以及其前药和药学上可接受的盐。这些化合物抑制由VIIa因子和组织因子诱导的凝血因子Xa、IXa和凝血酶的形成，并可用作药物。
• ANTHRANILAMIDES AND METHODS OF THEIR USE
  申请人：Brendel Joachim

  公开号：US20070117807A1

  公开（公告）日：2007-05-24

  The present invention is related to a process for preparing anthranilamides of formula I, in which R(1) to R(7) have the meanings indicated herein, a process for their preparation, their use as medicaments, and pharmaceutical preparations containing them. The compounds act on the Kv1.5 potassium channel and inhibit a potassium current which is referred to as the ultra-rapidly activating delayed rectifier in the atrium of the human heart. The compounds are therefore suitable for use as novel antiarrhythmic agents for the treatment and prophylaxis of atrial arrhythmias (e.g., atrial fibrillation (AF) or atrial flutter).

  本发明涉及一种制备式I的蒽酰胺的方法，其中R（1）至R（7）具有本文中所示的含义，其制备方法，作为药物的使用以及含有它们的制药制剂。该化合物对Kv1.5钾通道产生作用，并抑制被称为人类心房中超快速激活延迟整流器的钾电流。因此，该化合物适用于作为新型抗心律失常剂用于治疗和预防心房心律失常（例如心房颤动（AF）或心房扑动）。
• ANTI-CANCER AGENTS AND ANDROGEN INHIBITION ACTIVITY COMPOUND
  申请人：Njar Vincent C. O.

  公开号：US20100113600A1

  公开（公告）日：2010-05-06

  A qualitative 3D pharmacophore model (a common feature based model or Catalyst HipHop algorithm) developed from well-known natural product androgen receptor down-regulating agents (ARDAs). The 3D pharmacophore model is used as a template in virtual screening compounds for new ARDAs. ARDA compounds and compounds that strongly inhibit the growth of human prostate LNCaP cells. The compounds may be used in compositions and methods of inhibiting cell proliferation of a cancer and methods of preventing or treating cancer, including prostate cancer.

  使用常见特征基模型或Catalyst HipHop算法从著名的天然产物雄激素受体下调剂（ARDAs）中开发出一种定性的3D药效团模型。该3D药效团模型被用作模板，筛选新的ARDAs化合物。ARDAs化合物和强烈抑制人前列腺LNCaP细胞生长的化合物。这些化合物可用于抑制癌症细胞增殖的组合物和方法，以及预防或治疗癌症，包括前列腺癌的方法。
• Potent anti-prostate cancer agents derived from a novel androgen receptor down-regulating agent
  作者：Puranik Purushottamachar、Aakanksha Khandelwal、Tadas S. Vasaitis、Robert D. Bruno、Lalji K. Gediya、Vincent C.O. Njar

  DOI：10.1016/j.bmc.2008.02.031

  日期：2008.4.1

  The search for novel androgen receptor (AR) down-regulating agents by catalyst HipHop pharmacophore modeling led to the discovery of some lead molecules. Unexpectedly, the effect of these leads on human prostate cancer LNCaP cell viability did not correlate with the ability of the compounds to cause down-regulation of AR protein expression. Through rational synthetic optimization of the lead compound (BTB01434), we have discovered a series of novel substituted diaryl molecules as potent anti-prostate cancer agents. Some compounds (1-6) were shown to be extremely potent inhibitors of LNCaP cell viability with GI(50) values in the nanomolar range (1.45-83 nM). The most potent compound (4-methylphenyl)[(4-methylphenyl) sulfonyl] amine (5) with a GI(50) value of 1.45 nM is 27,000 times more potent than our lead compound BTB01434 (GI(50) = 39.8 mu M). In addition, some of the compounds exhibited modest anti-androgenic activities and one was also a potent inhibitor (GI(50) = 850 nM) of PC-3 (AR-null) cell growth. A clear structure-activity relationship (SAR) has been established for activity against LNCaP cells, where potent molecules possess two substituted/unsubstituted aromatic rings connected through a sulfonamide linker. These novel compounds are strong candidates for development for the treatment of hormone-sensitive and importantly hormone-refractory prostate cancers in humans. (C) 2008 Elsevier Ltd. All rights reserved.
• Fadda; Khalil; El-Habbal, Pharmazie, 1991, vol. 46, # 10, p. 743 - 744
  作者：Fadda、Khalil、El-Habbal

  DOI：——

  日期：——