tert-butyl N-[2-[4-[(4R,10S,16R,19S)-19-(2-amino-2-oxoethyl)-10-[(2S)-butan-2-yl]-4-[[(2S,3R,4R)-4,5-dihydroxy-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-23-hydroxy-5,8,11,14,17,20-hexaoxo-29-thia-6,9,12,15,18,28-hexazatetracyclo[14.12.2.02,26.022,27]triaconta-1,22,24,26-tetraen-21-yl]piperazin-1-yl]ethyl]carbamate

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: tert-butyl N-[2-[4-[(4R,10S,16R,19S)-19-(2-amino-2-oxoethyl)-10-[(2S)-butan-2-yl]-4-[[(2S,3R,4R)-4,5-dihydroxy-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-23-hydroxy-5,8,11,14,17,20-hexaoxo-29-thia-6,9,12,15,18,28-hexazatetracyclo[14.12.2.02,26.022,27]triaconta-1,22,24,26-tetraen-21-yl]piperazin-1-yl]ethyl]carbamate
• 化学式: C₅₁H₇₇N₁₃O₁₅S
• 分子量: 1144.3
• InChiKey: PPLCGIWOZURXSC-NYQKTJLWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3.1
• 重原子数：
  80
• 可旋转键数：
  17
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  443
• 氢给体数：
  15
• 氢受体数：
  19

文献信息

• [EN] AMATOXIN DERIVATIVES AND CELL-PERMEABLE CONJUGATES THEREOF AS INHIBITORS OF RNA POLYMERASE<br/>[FR] DÉRIVÉS D'AMATOXINE ET CONJUGUÉS À BASE DE CEUX-CI, À PERMÉABILITÉ CELLULAIRE, EN TANT QU'INHIBITEURS DE L'ARN POLYMÉRASE
  申请人：AGENSYS INC

  公开号：WO2014043403A1

  公开（公告）日：2014-03-20

  The present invention relates to analogs of alpha-amanitin, methods of inhibiting RNA polymerase with such compounds, conjugates comprising such compounds, compositions comprising such compounds and conjugates, and methods of treatment using such conjugates.