基本情報
- CAS
169869-90-3- 標準SMILES
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N)CC3.CS(=O)(=O)O- InChIKey
BICYDYDJHSBMFS-GRGFAMGGSA-N- 分子式
- C25H26FN3O7S
- 平均分子量
- 531.6 g/mol
- 単同位体質量
- 531.14754951
概要
Exatecan Mesylate Anhydrous is the anhydrous, mesylate salt form of exatecan, a semisynthetic, water-soluble derivative of camptothecin, with antineoplastic activity. Upon administration, exatecan mesylate inhibits topoisomerase I activity by stabilizing the cleavable complex between topoisomerase I and DNA and inhibiting re-ligation of DNA breaks, thereby inhibiting DNA replication and triggering apoptotic cell death.
名称と識別子
- 優先名称
- exatecan mesylate anhydrous
- IUPAC
- (10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;methanesulfonic acid
- 英語名
- Exatecan mesylate
- 分子式
- C25H26FN3O7S
- 分子量
- 531.56
名称と別名
169869-90-3Exatecan mesilateExatecan mesylate anhydrousUNII-Y76278R9RJDTXSID10168766Y76278R9RJEXATECAN MESILATE [WHO-DD]10H,13H-Benzo(de)pyrano(3',4':6,7)indolizino(1,2-b)quinoline-10,13-dione, 1-amino-9-ethyl-5-fluoro-1,2,3,9,12,15-hexahydro-9-hydroxy-4-methyl-, (1S,9S)-, methanesulfonate (1:1)10H,13H-Benzo(de)pyrano(3',4':6,7)indolizino(1,2-b)quinoline-10,13-dione, 1-amino-9-ethyl-5-fluoro-1,2,3,9,12,15-hexahydro-9-hydroxy-4-methyl-, (1S,9S)-, monomethanesulfonate (salt)10H,13H-Benzo(de)pyrano(3',4':6,7)indolizino(1,2-b)quinoline-10,13-dione, 1-amino-9-ethyl-5-fluoro-1,2,3,9,12,15-hexahydro-9-hydroxy-4-methyl-, (1S-trans)-, monomethanesulfonate (salt)EXATECAN METHANESULFONATE ANHYDROUSEXATECAN METHANESULFONATE ANHYDROUS [MI]
名称をさらに表示
Exatecan,Exatecan Mesylate,Topoisomerase,Inhibitor,inhibitDX 8951fExatecan MeslateExatecan mesylateBifendate Impurity 14169869-90-3 （free base）Exatecan?Mesylate top3
物性
構造計算による物性
- 極性表面積
- 169 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 10
- 回転可能結合数
- 1
- 重原子数
- 37
- 形式電荷
- 0
- 複雑度
- 1,040
物理化学的性質
- 貯蔵温度
- 4 °C, · 4°C, protect from light, stored under nitrogen
- 溶解性
- 7.41 · DMSO:7.41(Max Conc. mg/mL);13.94(Max Conc. mM)Water:0.0(Max Conc. mg/mL);0.19(Max Conc. mM)
- 外見
- A solid
- 色
- Light yellow to green yellow
- 安定性
- Hygroscopic
- InChIKey
- BICYDYDJHSBMFS-OVCYJQQENA-N
- SMILES
- S(O)(=O)(=O)C.N[C@H]1CCC2C(C)=C(F)C=C3N=C4C5=CC6[C@@](C(=O)OCC=6C(=O)N5CC4=C1C3=2)(O)CC |&1:6,21,r|
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H300 (50%): Fatal if swallowed [Danger Acute toxicity, oral]
P203, P264, P270, P280, P301+P316, P318, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Hazard Classes and CategoriesAcute Tox. 2 (50%)
安全データ
- wgk
- WGK 3
- Hazard Classifications
- Acute Tox. 2 OralMuta. 1BRepr. 1B
- ストレージクラス
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
化学と産業
応用分野
説明Exatecan mesylate is a semisynthetic, water-soluble derivative of camptothecin with antineoplastic activity. Exatecan mesylate inhibits topoisomerase I activity by stabilizing the cleavable complex between topoisomerase I and DNA and inhibiting the religation of DNA breaks, thereby inhibiting DNA replication and triggering apoptotic cell death. This agent does not require enzymatic activation and exhibits greater potency than camptothecin and other camptothecin analogs.
使用Exatecan Mesylate (DX8951f) is a topoisomerase I inhibitor with an IC50 value of 2.2 μM (0.975 μg/mL) for cancer research.
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