Tubulysin B
기본 정보
- CAS
205304-87-6- 표준 SMILES
CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)O)cs1)C(C)C- InChIKey
HWCIETDQUHYHGQ-YHVCZDCZSA-N- 분자식
- C42H63N5O10S
- 평균 분자량
- 830 g/mol
- 단동위원소 질량
- 829.4295644
개요
Tubulysin B is a butyrate ester.
이름 및 식별자
- 우선 이름
- Tubulysin B
- IUPAC
- (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
- 영어명
- Tubulysin B
- 분자식
- C42H63N5O10S
- 분자량
- 830.05
이름 및 동의어
Tubulysin B205304-87-644D2D2M50T(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acidDTXSID901319116(2S,4R)-4-((2-((1R,3R)-1-acetyloxy-3-(butanoyloxymethyl-((2S,3S)-3-methyl-2-(((2R)-1-methylpiperidine-2-carbonyl)amino)pentanoyl)amino)-4-methylpentyl)-1,3-thiazole-4-carbonyl)amino)-5-(4-hydroxyphenyl)-2-methylpentanoic acidRefChem:192464DTXCID5017480724-((2-(1-acetyloxy-3-(butanoyloxymethyl-(3-methyl-2-((1-methylpiperidine-2-carbonyl)amino)pentanoyl)amino)-4-methylpentyl)-1,3-thiazole-4-carbonyl)amino)-5-(4-hydroxyphenyl)-2-methylpentanoic acidUNII-44D2D2M50Torb1989651CHEMBL1212995
이름 더 보기
(2S,4R)-4-({2-[(1R,3R)-1-(acetyloxy)-3-[(2S,3S)-N-[(butanoyloxy)methyl]-3-methyl-2-{[(2R)-1-methylpiperidin-2-yl]formamido}pentanamido]-4-methylpentyl]-1,3-thiazol-4-yl}formamido)-5-(4-hydroxyphenyl)-2-methylpentanoic acid
물성
구조 계산 물성
- XLogP
- 4.2
- 극성 표면적
- 233 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 24
- 무거운 원자 수
- 58
- 형식 전하
- 0
- 복잡도
- 1,360
물리화학적 성질
- 끓는 점
- 978 · 978.0±65.0 °C(Predicted)
- 밀도
- 1.204 · 1.204±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- DMSO에 용해됨
- 물리적 상태
- Solid
- 산도 계수 (pKa)
- 4.52 · 4.52±0.23(Predicted)
- 색상
- White to off-white
- InChIKey
- HWCIETDQUHYHGQ-OSGLCLOFNA-N
화학 및 산업
응용 분야
개요Tubulysin B is a highly cytotoxic peptide and potent microtubule destabilizing agent isolated from the myxobacteria Archangium geophyra and Angiococcus disciformis. Tubulysin B has IC50 values in the picomolar range against many cancer cell lines, including those with multidrug-resistant properties. It is a cytotoxic activity tubulysin which inhibits tubulin polymerization and leads to cell cycle arrest and apoptosis.
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