Duocarmycin B1
기본 정보
- CAS
124325-93-5- 표준 SMILES
COC(=O)[C@]1(C)Nc2c(O)cc3c(c2C1=O)C[C@H](Br)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1- InChIKey
SUWUAMDOMCWKCL-GWQKEKGPSA-N- 분자식
- C26H26BrN3O8
- 평균 분자량
- 588.4 g/mol
- 단동위원소 질량
- 587.09033
개요
Duocarmycin B1 is a pyrroloquinoline.
이름 및 식별자
- 우선 이름
- Duocarmycin B1
- IUPAC
- methyl (2R,8S)-8-bromo-4-hydroxy-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2-carboxylate
이름 및 동의어
Duocarmycin B1124325-93-5DTXSID50924782methyl (2R,8S)-8-bromo-4-hydroxy-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2-carboxylatemethyl (2R,8S)-8-bromo-4-hydroxy-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo(3,2-f)quinoline-2-carboxylateRefChem:920701DTXCID801527930Duocarmycin B(sub 1)CHEMBL322666NIOSH/JV1200000SCHEMBL19493153SCHEMBL29804871
이름 더 보기
CHEBI:202156SUWUAMDOMCWKCL-GWQKEKGPSA-N1H-Pyrrolo3,2-fquinoline-2-carboxylic acid, 8-bromo-2,3,6,7,8,9-hexahydro-4-hydroxy-2-methyl-1-oxo-6JV120000001H-Pyrrolo(3,2-f)quinoline-2-carboxylic acid, 8-bromo-2,3,6,7,8,9-hexahydro-4-hydroxy-2-methyl-1-oxo-6-((5,6,7-trimethoxy-1H-indol-2-yl)carbonyl)-, methyl ester, (2R-trans)-Methyl (2R,8S)-8-bromo-4-hydroxy-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3,6,7,8,9-hexahydro-1H-pyrrolo[3,2-f]quinoline-2-carboxylatemethyl (2R,8S)-8-bromo-4-hydroxy-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo[3,2-]quinoline-2-carboxylate
데이터베이스 식별자
- CAS
124325-93-5- PubChem CID
- 15100413
- DTXSID
물성
구조 계산 물성
- XLogP
- 3.7
- 극성 표면적
- 139 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 38
- 형식 전하
- 0
- 복잡도
- 955
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
유해성 정보
Regulatory Information
1H-Pyrrolo3,2-fquinoline-2-carboxylic acid, 8-bromo-2,3,6,7,8,9-hexahydro-4-hydroxy-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl-, methyl ester, (2R,8S)-: 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.
화학 및 산업
약리 정보
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)
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…