기본 정보
- CAS
108852-90-0- 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](N2CCO[C@H](OC)C2)[C@H](O)[C@H](C)O1- InChIKey
CTMCWCONSULRHO-UHQPFXKFSA-N- 분자식
- C32H37NO13
- 평균 분자량
- 643.6 g/mol
- 단동위원소 질량
- 643.22649023
개요
Nemorubicin is a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone, a member of morpholines and an anthracycline antibiotic. It is functionally related to a doxorubicin.
이름 및 식별자
- 우선 이름
- Nemorubicin
- IUPAC
- (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4S,5S,6S)-5-hydroxy-4-[(2S)-2-methoxymorpholin-4-yl]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
- 현지명
- 네모루비신
- 영어명
- Nemorubicin
- 분자식
- C32H37NO13
- 분자량
- 643.64
이름 및 동의어
Nemorubicin108852-90-0Methoxymorpholino-doxorubicinMethoxymorpholinyl doxorubicinnemorubicinanemorubicineCHEBI:420537618O47BQM(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-[(2S)-2-methoxymorpholin-4-yl]-alpha-L-lyxo-hexopyranoside(1S,3S)-3-Glycoloyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1-naphthacenyl 2,3,6-trideoxy-3-((S)-2-methoxymorpholino)-alpha-L-lyxo-hexopyranosideDTXSID6057619nemorubicinum
이름 더 보기
네모루비신MMRDXDMM DoxFCE 23762PNU 152243PNU-152243ANeMorubincine-DichlorobenzophenoneNemorubicin (PNU 152243)
(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-((2S)-2-methoxymorpholin-4-yl)-alpha-L-lyxo-hexopyranosideRefChem:165053DTXCID301508600Nemorubicin [INN]FCE-23762Nemorubicin (GMP)MFCD008710793'-DESAMINO-3'-(2-METHOXY-4-MORPHOLINYL)-DOXORUBICIN
물성
구조 계산 물성
- XLogP
- 1.7
- 극성 표면적
- 202 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 14
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 46
- 형식 전하
- 0
- 복잡도
- 1,160
물리화학적 성질
- 끓는 점
- 852.2 · 852.2±65.0 °C(Predicted)
- 밀도
- 1.55 · 1.55±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- 60 · DMSO:60.0(Max Conc. mg/mL);101.0(Max Conc. mM)
- 산도 계수 (pKa)
- 7.35 · 7.35±0.60(Predicted)
- 물리적 상태
- 가루
- 색상
- Orange to reddish brown
- InChIKey
- CTMCWCONSULRHO-UZGLGGDGNA-N
- SMILES
- C12C[C@@](C[C@]([H])(O[C@@H]3O[C@H]([C@@H](O)[C@@H](N4CCO[C@H](OC)C4)C3)C)C=1C(O)=C1C(=O)C3=C(OC)C=CC=C3C(=O)C1=C2O)(O)C(=O)CO |&1:2,4,7,9,10,12,17,r|
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
5,12-Naphthacenedione, 7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-10-2,3,6-trideoxy-3-(2S)-2-methoxy-4-morpholinyl-.alpha.-L-lyxo-hexopyranosyloxy-, (8S,10S)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- 신호 어
- Warning
- 유해·위험 문구
- 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H315
화학 및 산업
응용 분야
용도Nemorubicin is a doxorubicin derivative that differs significantly from its parent drug in terms of spectrum of antitumor activity, metabolism and toxicity profile. The drug is active on tumors resistant to alkylating agents, topoisomerase II inhibitors and platinum derivatives. It works primarily through topoisomerase I inhibition. Of note, Nemorubicin is active in cells with upregulation of the nucleotide excision repair (NER) pathway, where current therapies fail. Nemorubicin is biotransformed in the liver into cytotoxic metabolites that may further contribute to render this drug highly active against primary liver tumors or liver metastases.
공급사75 곳
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
上海哲研生物科技有限公司021-18017610038 18017610038 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]
Aladdin Scientific[email protected]
LGM Pharma1-(800)-881-8210 · [email protected]
江西瑞威尔生物科技有限公司18502728206 · [email protected]
上海波以尔化工有限公司[email protected]
欧利希（湖北）医药科技有限公司17316404525 17316404525 · [email protected]
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