Bacitracin A (8CI) | 22601-59-8

• 物质功能分类: 分析化学 - 标准品 - 食品和饮料标准品
• 分子结构分类: 有机化合物 - 有机聚合物 - 多肽
• 英文名称: Bacitracin A (8CI)
• 英文别名: (4R)-4-[[(2S)-2-[[2-[(1S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-5-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-butan-2-yl-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• CAS: 22601-59-8
• 化学式: C₆₆H₁₀₃N₁₇O₁₆S
• 分子量: 1422.7
• InChiKey: MNJKVJAYSVAQLU-YOJCIBLDSA-N

物化性质

• 熔点：
  >190°C (dec.)
• 溶解度：
  可溶于DMSO（少许）、甲醇（少许）
• 沸点：
  1755.5±65.0 °C(Predicted)
• 密度：
  1.43±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -4.3
• 重原子数：
  100
• 可旋转键数：
  31
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  556
• 氢给体数：
  17
• 氢受体数：
  21

ADMET

毒理性

• 药物性肝损伤

复合词：杆菌肽

Compound:bacitracin

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：没有匹配项

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

制备方法与用途

用途：欧洲委员会于2009年12月22日发布的第37/2010号条例，涉及动物源食品中药理活性物质的分类及最大残留限量。

文献信息

• [EN] MACROCYCLIZATION OF PEPTIDOMIMETICS<br/>[FR] MACROCYCLISATION DE PEPTIDOMIMÉTIQUES
  申请人：UNIV WARWICK

  公开号：WO2019186174A1

  公开（公告）日：2019-10-03

  The invention provides an improved method of macrocyclization of peptidomimetics, as measured by isolated yields and product distribution, which comprises substitution of one or more of the backbone amide C=O bonds with a turn-inducing motif. The method is general with enhancements seen across a range of ring sizes (e.g. tri-, tetra-, penta- and hexapeptides). Specifically, the invention provides a peptidomimetic macrocycle comprising a carbonyl bioisosteric turn-inducing element having the structure: (I) wherein X is a heteroatom; and wherein R1 to R6 are each independently selected from alkyl, aryl, heteroaryl and H.

  该发明提供了一种改进的肽类类似物的大环化方法，通过孤立产量和产物分布来衡量，其中包括用诱导转向基团替代一个或多个骨架酰胺C=O键。该方法是通用的，在一系列环大小（例如三肽、四肽、五肽和六肽）中均可见到增强效果。具体而言，该发明提供了一种包含具有结构的羰基生物等同体诱导转向元素的肽类类似物大环：（I）其中X是杂原子；其中R1至R6分别独立地选自烷基、芳基、杂芳基和氢。
• [EN] MODULATORS OF C3A RECEPTORS<br/>[FR] MODULATEURS DES RÉCEPTEURS C3A
  申请人：UNIV QUEENSLAND

  公开号：WO2013067578A1

  公开（公告）日：2013-05-16

  Heterocyclic compounds that modulate C3a receptors and their use in the treatment or prevention of inflammatory diseases, infectious diseases, cancers, metabolic disorders, obesity, type 2 diabetes, metabolic syndrome and associated cardiovascular diseases are described. The use of the compounds in stimulating or suppressing an immune response is also described together with pharmaceutical compositions comprising the compounds or their pharmaceutically acceptable salts.

  描述了调节C3a受体的杂环化合物及其在治疗或预防炎症性疾病、传染病、癌症、代谢紊乱、肥胖、2型糖尿病、代谢综合征以及相关心血管疾病中的用途。还描述了这些化合物在刺激或抑制免疫反应中的用途，以及包含这些化合物或其药用可接受盐的制药组合物。
• D-amino acid dehydrogenase and method of making D-amino acids
  申请人：Rozzell J. David

  公开号：US20080182972A1

  公开（公告）日：2008-07-31

  Polypeptides capable of catalyzing the reductive amination of a 2-ketoacid to its corresponding D-amino acid are provided. The polypeptides can be prepared by mutagenesis of, e.g., a diaminopimelate dehydrogenase. Also provided is a method of making a D-amino acid using a catalytically active polypeptide, wherein a 2-ketoacid is allowed to contact the polypeptide in the presence of a nicotinamide cofactor and ammonia or an ammonia source.

  提供了能够催化将2-酮酸还原氨基化为相应的D-氨基酸的多肽。这些多肽可以通过对二氨基戊二酸脱氢酶等进行突变来制备。还提供了一种使用具有催化活性的多肽制备D-氨基酸的方法，其中在存在烟酰胺辅因子和氨或氨源的情况下，允许2-酮酸与多肽接触。
• PROGUANIL TO TREAT SKIN/MUCOSAL DISEASES
  申请人：Godowski Kenneth C.

  公开号：US20090280069A1

  公开（公告）日：2009-11-12

  Proguanil has been found to have rapid and effective killing activity against a variety of disease-causing micro-organisms. For example, when applied topically, proguanil is particularly effective against Propionibacterium acnes , a bacteria that causes acne; Corynebacterium minutissimum , a bacteria that causes erythrasma, Gardnerella vaginalis , a bacteria that causes vaginosis; Trichomonas vaginalis , a protozoan that causes trichomoniasis and C. albicans , a fungus (a form of yeast).

  Proguanil已被发现对多种病原微生物具有快速有效的杀灭活性。例如，当局部应用时，Proguanil对引起痤疮的丙酸杆菌、引起红斑病的微小棒状杆菌、引起阴道病的阴道芽胞杆菌、引起滴虫病的滴虫原虫和真菌（一种酵母菌）的白色念珠菌等特别有效。
• Novel therapeutic agents that modulate enzymatic processes
  申请人：——

  公开号：US20040023290A1

  公开（公告）日：2004-02-05

  Novel multi-binding compounds are disclosed that modulate enzymatic processes. The compounds of the invention comprise from 2-10 ligands covalently connected, each of said ligands being capable of binding to an enzyme, enzyme substrate or enzyme cofactor thereby modulating the biological processes/functions thereof.

  本发明揭示了一种多重结合化合物，可调节酶过程。该发明的化合物包括2-10个共价连接的配体，每个配体都能够结合到酶、酶底物或酶辅因子上，从而调节其生物过程/功能。