基本情報
- CAS
119813-16-0- 標準SMILES
CCN(CC)c1ccc2cc(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(O)c5[nH]cc(C)c65)cc4c3)oc2c1- InChIKey
AFSIAWNYTUCVBD-OAQYLSRUSA-N- 分子式
- C34H32ClN5O4
- 平均分子量
- 610.1 g/mol
- 単同位体質量
- 609.2142822
概要
a carzelesin metabolite; structure given in first source
名称と識別子
- 優先名称
- U 76073
- IUPAC
- N-[2-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-6-(diethylamino)-1-benzofuran-2-carboxamide
名称と別名
119813-16-0U 76073U-76073U-76,073RefChem:192811N-[2-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-6-(diethylamino)-1-benzofuran-2-carboxamideSCHEMBL13822059DTXSID60923125Seco-form Carzelesin (U 76073)(S)-N-(2-(1-(Chloromethyl)-5-hydroxy-8-methyl-1,2,3,6-tetrahydropyrrolo[3,2-e]indole-3-carbonyl)-1H-indol-5-yl)-6-(diethylamino)benzofuran-2-carboxamide2-Benzofurancarboxamide, N-(2-((1-(chloromethyl)-1,6-dihydro-5-hydroxy-8-methylbenzo(1,2-b:4,3-b')dipyrrol-3(2H)-yl)carbonyl)-1H-indol-5-yl)-6-(diethylamino)-, (S)-N-{2-[(1S)-1-(Chloromethyl)-5-hydroxy-8-methyl-1,6-dihydropyrrolo[3,2-e]indole-3(2H)-carbonyl]-1H-indol-5-yl}-6-(diethylamino)-1-benzofuran-2-carboximidic acid
名称をさらに表示
N-{2-[1-(Chloromethyl)-5-hydroxy-8-methyl-1,6-dihydropyrrolo[3,2-e]indole-3(2H)-carbonyl]-1H-indol-5-yl}-6-(diethylamino)-1-benzofuran-2-carboximidic acid
物性
構造計算による物性
- XLogP
- 6.4
- 極性表面積
- 118 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 5
- 回転可能結合数
- 7
- 重原子数
- 44
- 形式電荷
- 0
- 複雑度
- 1,060
化学と産業
薬理情報
MeSH Pharmacological Classification
Chemical substances, produced by microorganisms, inhibiting or preventing the proliferation of neoplasms.
A class of drugs that differs from other alkylating agents used clinically in that they are monofunctional and thus unable to cross-link cellular macromolecules. Among their common properties are a requirement for metabolic activation to intermediates with antitumor efficacy and the presence in their chemical structures of N-methyl groups, that after metabolism, can covalently modify cellular DNA. The precise mechanisms by which each of these drugs acts to kill tumor cells are not completely understood. (From AMA, Drug Evaluations Annual, 1994, p2026)
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