(4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxypropylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-1,3-dihydroxybutylidene]amino]-1,3-dihydroxypropylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxyethylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxypropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1-hydroxyethylidene]amino]-5-[(2S)-5-carbamimidamido-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-1-[(2S)-1-[(2S)-5-carbamimidamido-1-[(2S)-1-[(1S)-1-carboxy-3-hydroxy-3-iminopropyl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1-hydroxypentan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1-hydroxypentan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxypentan-2-yl]imino-5-hydroxypentanoic acid

• 分子结构分类: 有机化合物 - 有机聚合物 - 多肽
• 英文名称: (4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxypropylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-1,3-dihydroxybutylidene]amino]-1,3-dihydroxypropylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxyethylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxypropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxy-4-methylsulfanylbutylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1-hydroxyethylidene]amino]-5-[(2S)-5-carbamimidamido-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-1-[(2S)-1-[(2S)-5-carbamimidamido-1-[(2S)-1-[(1S)-1-carboxy-3-hydroxy-3-iminopropyl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-1-hydroxypentan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1-hydroxypentan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-4-carboxy-1-hydroxybutan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxypentan-2-yl]imino-5-hydroxypentanoic acid
• 化学式: C₂₂₅H₃₆₀N₇₆O₆₇S
• 分子量: 5234.0
• InChiKey: ORNDKVCWLUZAQL-FOWIMTFFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -23.5
• 重原子数：
  369
• 可旋转键数：
  189
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  2440
• 氢给体数：
  86
• 氢受体数：
  79

ADMET

毒理性

• 药物性肝损伤

生长激素（重组）

Compound:somatropin recombinant

来源:Drug Induced Liver Injury Rank (DILIrank) Dataset

毒理性

• 药物性肝损伤

标签部分：无匹配

Label Section:No match

来源:Drug Induced Liver Injury Rank (DILIrank) Dataset

毒理性

• 药物性肝损伤

参考文献：M Chen, V Vijay, Q Shi, Z Liu, H Fang, W Tong. 美国食品药品监督管理局批准的药物标签用于研究药物诱导的肝损伤，《药物发现今日》，16(15-16):697-703, 2011. PMID:21624500 DOI:10.1016/j.drudis.2011.05.007 M Chen, A Suzuki, S Thakkar, K Yu, C Hu, W Tong. DILIrank：按人类发展药物诱导肝损伤风险排名的最大参考药物清单。《药物发现今日》2016, 21(4): 648-653. PMID:26948801 DOI:10.1016/j.drudis.2016.02.015

References:M Chen, V Vijay, Q Shi, Z Liu, H Fang, W Tong. FDA-Approved Drug Labeling for the Study of Drug-Induced Liver Injury, Drug Discovery Today, 16(15-16):697-703, 2011. PMID:21624500 DOI:10.1016/j.drudis.2011.05.007 M Chen, A Suzuki, S Thakkar, K Yu, C Hu, W Tong. DILIrank: the largest reference drug list ranked by the risk for developing drug-induced liver injury in humans. Drug Discov Today 2016, 21(4): 648-653. PMID:26948801 DOI:10.1016/j.drudis.2016.02.015

来源:Drug Induced Liver Injury Rank (DILIrank) Dataset