基本情報
- CAS
220997-97-7- 標準SMILES
CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(F)c(F)cc3nc2-1- InChIKey
LFQCJSBXBZRMTN-OAQYLSRUSA-N- 分子式
- C21H16F2N2O4
- 平均分子量
- 398.4 g/mol
- 単同位体質量
- 398.10781332
概要
Diflomotecan is an organic heteropentacyclic compound that is (5R)-8-[(6,7-difluoroquinolin-3-yl)methyl]-5-ethyl-5-hydroxy-1,4,5,8-tetrahydrooxepino[3,4-c]pyridine-3,9-dione in which position 7 of the oxepinopyridine moiety is joined to position 3 of the difluoroquinoine ring by a single bond. An E-ring modified camptothecin analogue that has greater lactone stability in plasma compared with other topoisomerase I inhibitors. It has a role as an antineoplastic agent and an EC 5.99.1.2 (DNA topoisomerase) inhibitor. It is a tertiary alcohol, an organofluorine compound, an organonitrogen heterocyclic compound, an organic heteropentacyclic compound and an epsilon-lactone. It is functionally related to a (R)-homocamptothecin.
名称と識別子
- 優先名称
- Diflomotecan
- IUPAC
- (20R)-20-ethyl-6,7-difluoro-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione
- 現地名
- BN-80915
- 英語名
- DifloMotecan
- 分子式
- C21H16F2N2O4
- 分子量
- 398.36
名称と別名
Diflomotecan220997-97-7BN 80915diflomotecanumBN-80915QKT1LC4J1PBN80915CHEBI:144046DTXSID201026358(5R)-5-Ethyl-9,10-difluoro-1,4,5,13-tetrahydro-5-hydroxy-3H,15H-oxepino(3',4':6,7)indolizino(1,2-b)quinoline-3,15-dioneRefChem:133571DTXCID301510588
名称をさらに表示
ジフロモテカン(βR)-β-ヒドロキシ-β-エチル-2,3-ジフルオロ-8-(ヒドロキシメチル)-9-オキソ-9,11-ジヒドロインドリジノ[1,2-b]キノリン-7-プロパン酸ε-ラクトンDifloomotecanPubChem ID: 2190233H,15H-Oxepino[3',4':6,7]indolizino[1,2-b]quinoline-3,15-dione, 5-ethyl-9,10-difluoro-1,4,5,13-tetrahydro-5-hydroxy-, (5R)-
Diflomotecan [INN](20R)-20-ethyl-6,7-difluoro-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione3H,15H-Oxepino[3',4':6,7]indolizino[1,2-b]quinoline-3,15-dione,5-ethyl-9,10-difluoro-1,4,5,13-tetrahydro-5-hydroxy-, (5R)-(5r)-5-ethyl-9,10-difluoro-5-hydroxy-1,4,5,13-tetrahydro-3h,15h-oxepino[3',4':6,7]indolizino[1,2-b]quinoline-3,15-dioneUNII-QKT1LC4J1PDIFLOMOTECAN [WHO-DD]CHEMBL306280SCHEMBL1650167
データベース識別子
物性
構造計算による物性
- XLogP
- 0.9
- 極性表面積
- 79.7 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 7
- 回転可能結合数
- 1
- 重原子数
- 29
- 形式電荷
- 0
- 複雑度
- 827
化学と産業
応用分野
使用Difloomotecan is a homocamptothecin that targets DNA topoisomerase I. Difloomotecan is used in cancer therapy.
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関連反応
2 件
化合物ノート
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