기본 정보
- CAS
677017-23-1- 표준 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- 분자식
- C34H35NO11
- 평균 분자량
- 633.6 g/mol
- 단동위원소 질량
- 633.22101093
개요
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.
이름 및 식별자
- 우선 이름
- 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
- 영어명
- WP 769
- 분자식
- C34H35NO11
- 분자량
- 633.64
이름 및 동의어
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)-
이름 더 보기
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)
물성
구조 계산 물성
- XLogP
- 3.3
- 극성 표면적
- 195 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 46
- 형식 전하
- 0
- 복잡도
- 1,130
물리화학적 성질
- 끓는 점
- 835.4 · 835.4±65.0 °C(Predicted)
- 밀도
- 1.51 · 1.51±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 7.35 · 7.35±0.60(Predicted)
- 물리적 상태
- Solid
- 색상
- Purple to purplish red
화학 및 산업
공급사11 곳
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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