3-(2-aminoethyl)-1H-indol-5-ol;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: 3-(2-aminoethyl)-1H-indol-5-ol;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
• 化学式: C27H30F3N3O2
• 分子量: 485.5
• InChiKey: DWSIXGXAEOXQTH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.81
• 重原子数：
  35
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  83.3
• 氢给体数：
  4
• 氢受体数：
  7

文献信息

• PREDICTING HUMAN DEVELOPMENTAL TOXICITY OF PHARMACEUTICALS USING HUMAN STEM-LIKE CELLS AND METABOLOMIC RATIOS
  申请人：Stemina Biomarker Discovery, Inc.

  公开号：EP2914748A1

  公开（公告）日：2015-09-09
• [EN] PREDICTING HUMAN DEVELOPMENTAL TOXICITY OF PHARMACEUTICALS USING HUMAN STEM-LIKE CELLS AND METABOLOMIC RATIOS<br/>[FR] PRÉDICTION DE LA TOXICITÉ DÉVELOPPEMENTALE HUMAINE DE PRODUITS PHARMACEUTIQUES À L'AIDE DE CELLULES HUMAINES DE TYPE SOUCHE ET DES RAPPORTS MÉTABOLOMIQUES
  申请人：STEMINA BIOMARKER DISCOVERY INC

  公开号：WO2014071137A1

  公开（公告）日：2014-05-08

  This present invention provides rapid, reproducible, biomarker-based screening methods for the developmental toxicity testing of compounds. The methods are designed to identify the exposure level at which a test compound perturbs metabolism in a manner predictive of developmental toxicity. In particular, the perturbation of two metabolites, ornithine and cystine, is measured, wherein a ratio of the fold change in ornithine to the fold change in cystine of less than or equal to about 0.88 is indicative of the teratogenicity of a test compound.