기본 정보
- CAS
110417-88-4- 표준 SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C- InChIKey
OFDNQWIFNXBECV-VFSYNPLYSA-N- 분자식
- C42H68N6O6S
- 평균 분자량
- 785.1 g/mol
- 단동위원소 질량
- 784.49210508
개요
Dolastatin 10 is a tetrapeptide that is isolated from the sea hare Dolabella auricularia. It is a potent anticancer agent which inhibits tubulin polymerization. It has a role as an antineoplastic agent, a microtubule-destabilising agent, an apoptosis inducer, an animal metabolite and a marine metabolite. It is a member of 1,3-thiazoles and a tetrapeptide. It is functionally related to a L-valine.
이름 및 식별자
- 우선 이름
- Dolastatin 10
- IUPAC
- (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
- 현지명
- 돌라스타틴10
- 영어명
- dolastatin 10
- 분자식
- C42H68N6O6S
- 분자량
- 785.09
이름 및 동의어
Dolastatin 10110417-88-4Dolastatin-10NSC 376128EI946JT51XCHEBI:67357(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamideNSC-376128DTXSID70911674NSC376128(2S)-2-(((2S)-2-(dimethylamino)-3-methylbutanoyl)amino)-N-((3R,4S,5S)-3-methoxy-1-((2S)-2-((1R,2R)-1-methoxy-2-methyl-3-oxo-3-(((1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl)amino)propyl)pyrrolidin-1-yl)-5-methyl-1-oxoheptan-4-yl)-N,3-dimethylbutanamideDeo-Dola 10
이름 더 보기
돌라스타틴10DLS 10CS-1367Dolastain10Dolastatin 10 (NSC-376128)Dolastatin 10，DLS 10，NSC 376128From dolabella auricularia (sea hare)Dolastatin 10,DLS 10,NSC 376128, >99%
B720389K560RefChem:135576DTXCID8015099602-((2-(dimethylamino)-3-methylbutanoyl)amino)-N-(3-methoxy-1-(2-(1-methoxy-2-methyl-3-oxo-3-((2-phenyl-1-(1,3-thiazol-2-yl)ethyl)amino)propyl)pyrrolidin-1-yl)-5-methyl-1-oxoheptan-4-yl)-N,3-dimethylbutanamideL-Valinamide, N,N-dimethyl-L-valyl-N-(2-methoxy-4-(2-(1-methoxy-2-methyl-3-oxo-3-((2-phenyl-1-(2-thiazolyl)ethyl)amino)propyl)-1-pyrrolidinyl)-1-(1-methylpropyl)-4-oxobutyl)-N-methyl-, (2S-(1(1R*(R*),2S*),2R*(1S*,2S*,3(R*))))Dolostatin 10(S)-2-((S)-2-(dimethylamino)-3-methylbutanamido)-N-((3R,4S,5S)-3-methoxy-1-((S)-2-((1R,2R)-1-methoxy-2-methyl-3-oxo-3-(((S)-2-phenyl-1-(thiazol-2-yl)ethyl)amino)propyl)pyrrolidin-1-yl)-5-methyl-1-oxoheptan-4-yl)-N,3-dimethylbutanamideDolastatin10
물성
구조 계산 물성
- XLogP
- 5.8
- 극성 표면적
- 162 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 21
- 무거운 원자 수
- 55
- 형식 전하
- 0
- 복잡도
- 1,220
실험 및 물리화학적 성질
Drugs
Pharmaceuticals -> Antibiotics
Pharmaceuticals -> Listed in ZINC15
물리화학적 성질
- 녹는점
- 107 · 107~112
- 끓는 점
- 903.6 · 903.6±65.0 °C(Predicted)
- 밀도
- 1.116 · 1.116±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C,unstable · Store at -20°C,unstable in solution, ready to use.
- 용해도
- 78.5 mg/mL · ≥78.5 mg/mL in EtOH; insoluble in H2O; ≥67.2 mg/mL in DMSO
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 13.81 · 13.81±0.46(Predicted)
- 색상
- White to off-white
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- ridadr
- 3172
- 포장분류
- III
- 위험 등급
- 6.1(b)
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Substances that inhibit or prevent the proliferation of NEOPLASMS.
Agents that interact with TUBULIN to inhibit or promote polymerization of MICROTUBULES.
상·하류 제품 정보
상류 원료
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