(2R)-2,6-diaminohexanoic acid; (2R,4S)-2-({[(5R)-5-amino-5-carboxypentyl]carbamoyl}(2-phenylacetamido)methyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

• 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: (2R)-2,6-diaminohexanoic acid; (2R,4S)-2-({[(5R)-5-amino-5-carboxypentyl]carbamoyl}(2-phenylacetamido)methyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
• 英文别名: (2R,4S)-2-[2-[[(5R)-5-amino-5-carboxypentyl]amino]-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;(2R)-2,6-diaminohexanoic acid
• 化学式: C28H46N6O8S
• 分子量: 626.8
• InChiKey: IMPVZRLKKKXMKQ-SGDOCVTFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.17
• 重原子数：
  43
• 可旋转键数：
  17
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  286
• 氢给体数：
  9
• 氢受体数：
  13

ADMET

毒理性

• 药物性肝损伤

复合物：苄青霉素酰多聚赖氨酸

Compound:benzylpenicilloyl polylysine

来源:Drug Induced Liver Injury Rank (DILIrank) Dataset

毒理性

• 药物性肝损伤

DILI 注释：无 DILI（药物性肝损伤）担忧

DILI Annotation:No-DILI-Concern

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

毒理性

• 毒性总结

过量症状包括荨麻疹、全身瘙痒、局部肿胀、全身潮红、过敏性休克、支气管痉挛、晕厥和斑丘疹爆发。

Symptoms of overdose include urticaria, generalized pruritus, local swelling, generalized flushing, anaphylaxis, bronchospasm, fainting and maculopapular eruption.

来源:DrugBank

文献信息

• KITS AND METHODS TO DETECT PENICILLIN ALLERGY
  申请人：Allerquest LLC

  公开号：EP3621611A1

  公开（公告）日：2020-03-18
• [EN] KITS AND METHODS TO DETECT PENICILLIN ALLERGY<br/>[FR] KITS ET PROCÉDÉS POUR DÉTECTER UNE ALLERGIE À LA PÉNICILLINE
  申请人：ALLERQUEST LLC

  公开号：WO2018209010A1

  公开（公告）日：2018-11-15

  The present invention is directed to a kit for evaluating on the skin of a patient the sensitivity to penicillin, comprising (A) a first vial containing a major determinant mixture, the major determinant mixture comprising benzylpenicilloyl polylysine; (B) a second vial containing lyophilized minor determinant mixture, the minor determinant mixture comprising a lyophilized mixture of neutralized (1) penicillin G potassium; (2) penicilloic acid; and (3) penilloic acid; (C) a third vial containing amoxicillin sodium; and (D) instructions for carrying out a method to evaluate on the skin of a patient the sensitivity to penicillin. The present invention is also directed to a method to rule out penicillin allergy using the disclosed kit.