基本情報
- CAS
677017-23-1- 標準SMILES
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](OCc2ccccc2)[C@H](C)O1- InChIKey
FIGNGSHKNAHTSH-JJMFXPFOSA-N- 分子式
- C34H35NO11
- 平均分子量
- 633.6 g/mol
- 単同位体質量
- 633.22101093
概要
Berubicin is a 4'-O-benzylated analogue of the anthracycline derivative doxorubicin, with potential antineoplastic activity. Berubicin intercalates into DNA and interrupts topoisomerase II activity, resulting in the inhibition of DNA replication and repair, as well as RNA and protein synthesis. Unlike other anthracycline derivatives, this agent crosses the blood-brain barrier (BBB) and can circumvent P glycoprotein/MRP1-mediated efflux.
名称と識別子
- 優先名称
- Berubicin
- IUPAC
- (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
- 英語名
- WP 769
- 分子式
- C34H35NO11
- 分子量
- 633.64
名称と別名
Berubicin677017-23-1WP 769Berubicin [INN]UNII-6QPN83HK2M6QPN83HK2MberubicinaberubicineBERUBICIN [WHO-DD]DTXSID70217986(8S,10S)-10-((3-AMINO-4-O-BENZYL-2,3,6-TRIDEOXY-A-L-LYXO-HEXOPYRANOSYL)OXY)-6,8,11-TRIHYDROXY-8-(HYDROXYACETYL)-1-METHOXY-7,8,9,10-TETRAHYDROTETRACENE-5,12-DIONE5,12-NAPHTHACENEDIONE, 10-((3-AMINO-2,3,6-TRIDEOXY-4-O-(PHENYLMETHYL)-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-7,8,9,10-TETRAHYDRO-6,8,11-TRIHYDROXY-8-(HYDROXYACETYL)-1-METHOXY-, (8S,10S)-
名称をさらに表示
Daunorubicin impurity 215,12-Naphthacenedione, 10-[[3-amino-2,3,6-trideoxy-4-O-(phenylmethyl)-α-L-lyxo-hexopyranosyl]oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S,10S)- (9CI)
berubicinumRefChem:119102DTXCID201404775,12-NAPHTHACENEDIONE, 10-((3-AMINO-2,3,6-TRIDEOXY-4-O-(PHENYLMETHYL)-ALPHA-L-LYXO-HEXOPYRANOSYL)OXY)-7,8,9,10-TETRAHYDRO-6,8,11-TRIHYDROXY-8-(HYDROXYACETYL)-1-METHOXY-, (8S,10S)-(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione4'O-Benzyl DoxorubicinBerubicin;WP-769;WP769Berubicin(WP 769)
物性
構造計算による物性
- XLogP
- 3.3
- 極性表面積
- 195 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 12
- 回転可能結合数
- 8
- 重原子数
- 46
- 形式電荷
- 0
- 複雑度
- 1,130
物理化学的性質
- 沸点
- 835.4 · 835.4±65.0 °C(Predicted)
- 比重(密度)
- 1.51 · 1.51±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 7.35 · 7.35±0.60(Predicted)
- 外見
- Solid
- 色
- Purple to purplish red
化学と産業
サプライヤー11 社
济南百隆化学有限公司[email protected] · [email protected]
上海遐瑞医药科技有限公司+86-021-61551413 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
金瓯生物医药（南京）有限公司13000000000 · [email protected]
Zhejiang Huida Biotech Co., LTD008613515763466 8615669048680 · [email protected]
苏州美石生物科技有限公司1173954148q · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
湖北摩科化学有限公司18627753421; 18627756402 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
上海研纯生物医药科技有限公司4001-009266 17349750668 · [email protected]
广州优南科技有限公司020-82000279 18988941452 · [email protected]
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