基本情報
- CAS
628290-43-7- 標準SMILES
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(CCO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1- InChIKey
RGVRUQHYQSORBY-JIGXQNLBSA-N- 分子式
- C27H31NO10
- 平均分子量
- 529.5 g/mol
- 単同位体質量
- 529.19479619
概要
GPX-100 is an anthracycline anticancer drug that belongs to the family of drugs called antitumor antibiotics.
名称と識別子
- 優先名称
- 13-Deoxydoxorubicin
- IUPAC
- (7S,9R)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
名称と別名
13-DeoxydoxorubicinGPX-1001S9VO1DQG5628290-43-7UNII-1S9VO1DQG55,12-Naphthacenedione, 10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyethyl)-1-methoxy-, (8R,10S)-GPX1005,12-NAPHTHACENEDIONE, 10-((3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-7,8,9,10-TETRAHYDRO-6,8,11-TRIHYDROXY-8-(2-HYDROXYETHYL)-1-METHOXY-, (8R,10S)-(8R,10S)-10-(((2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl)oxy)-6,8,11-trihydroxy-8-(2-hydroxyethyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione(8R,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyethyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dioneRefChem:78429orb1944843
名称をさらに表示
CHEMBL3249110SCHEMBL18659500DB05706(7S,9R)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dionePD077648NS00069579T67970Q27252834
物性
構造計算による物性
- XLogP
- 2.3
- 極性表面積
- 189 Ų
- 水素結合供与体数
- 6
- 水素結合受容体数
- 11
- 回転可能結合数
- 5
- 重原子数
- 38
- 形式電荷
- 0
- 複雑度
- 903
実験および物理化学的性質
DrugsPharmaceuticals -> Listed in ZINC15
化学と産業
薬理情報
Mechanism of Action
As an anthracycline, GPX-100 has antimitotic and cytotoxic activity through a number of proposed mechanisms of action: GPX-100 forms complexes with DNA by intercalation between base pairs, and it inhibits topoisomerase II activity by stabilizing the DNA-topoisomerase II complex, preventing the religation portion of the ligation-religation reaction that topoisomerase II catalyzes.
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