基本情報
- CAS
790704-50-6- 標準SMILES
CC(=O)NC[C@H]1CN(c2ccc(OCC3(OP(=O)(O)O)CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(F)c2)C(=O)O1- InChIKey
MNABRWLVTSGIMU-FQEVSTJZSA-N- 分子式
- C31H33F2N4O11P
- 平均分子量
- 706.6 g/mol
- 単同位体質量
- 706.1851512
概要
Quinolonyl-oxazolidinone Antibiotic DNV3837 is a prodrug of DNV3681, a small molecule quinolonyl-oxazolidinone antibiotic with activity against Gram-positive bacteria, including Clostridioides difficile. Upon intravenous administration, DNV3837 crosses the gastrointestinal barrier to reach the C. difficile infection site. The active drug DNV3681 may affect four bacterial targets including DNA-gyrase, topoisomerase IV, protein synthesis and aminoacyl-t-RNA synthetases, which leads to bacterial cell death. DNV3681 does not have antibacterial activity against aerobic and anaerobic Gram-negative bacteria, sparing intestinal Bacteroides spp. that provide colonization resistance in the digestive tract.
名称と識別子
- 優先名称
- Mcb-3837
- IUPAC
- 7-[4-[[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]methyl]-4-phosphonooxypiperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
- 現地名
- (5R)-5-(アセチルアミノメチル)-3-[3-フルオロ-4-[4-(1-シクロプロピル-3-カルボキシ-4-オキソ-6-フルオロ-1,4-ジヒドロキノリン-7-イル)-4-ホスホノオキシ-1-ピペリジルメトキシ]フェニル]オキサゾリジン-2-オン
- 英語名
- MCB-3837
- 分子式
- C31H33F2N4O11P
- 分子量
- 706.58
名称と別名
OxaquinMCB-3837UNII-1221R21ZRQ7-[4-[[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]methyl]-4-phosphonooxypiperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid3-Quinolinecarboxylic acid, 7-(4-((4-((5S)-5-((acetylamino)methyl)-2-oxo-3-oxazolidinyl)-2-fluorophenoxy)methyl)-4-(phosphonooxy)-1-piperidinyl)-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(4-((4-((5S)-5-(Acetamidomethyl)-2-oxo-oxazolidin-3-yl)-2-fluoro-phenoxy)methyl)-4-phosphonooxy-1-piperidyl)-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid7-(4-((4-((5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl)-2-fluorophenoxy)methyl)-4-phosphonooxypiperidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acidRefChem:156083DNV 3837QUINOLONYL-OXAZOLIDINONE ANTIBIOTIC DNV3837790704-50-61221R21ZRQ
名称をさらに表示
(5R)-5-(アセチルアミノメチル)-3-[3-フルオロ-4-[4-(1-シクロプロピル-3-カルボキシ-4-オキソ-6-フルオロ-1,4-ジヒドロキノリン-7-イル)-4-ホスホノオキシ-1-ピペリジルメトキシ]フェニル]オキサゾリジン-2-オン
物性
構造計算による物性
- XLogP
- 2
- 極性表面積
- 195 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 15
- 回転可能結合数
- 11
- 重原子数
- 49
- 形式電荷
- 0
- 複雑度
- 1,390
物理化学的性質
- 比重(密度)
- 1.62 · 1.62±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 1.87 · 1.87±0.10(Predicted)
化学と産業
サプライヤー6 社
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上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
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上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
関連反応
2 件
化合物ノート
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