(1s,2r)-2-{[(1s)-1-[(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)methyl]-3,4-Dihydroisoquinolin-2(1h)-Yl]carbonyl}cyclohexanecarboxylic Acid
기본 정보
- CAS
1432500-66-7- 표준 SMILES
O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O- InChIKey
LNENLABLFGGAFF-BHIFYINESA-N- 분자식
- C26H26N2O5
- 평균 분자량
- 446.5 g/mol
- 단동위원소 질량
- 446.18417193
개요
(1S,2R)-2-[[(1S)-1-[(1,3-dioxo-2-isoindolyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-oxomethyl]-1-cyclohexanecarboxylic acid is a member of phthalimides.
이름 및 식별자
- 우선 이름
- (1s,2r)-2-{[(1s)-1-[(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)methyl]-3,4-Dihydroisoquinolin-2(1h)-Yl]carbonyl}cyclohexanecarboxylic Acid
- IUPAC
- cis-(1S,2R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
- 영어명
- ML334
- 분자식
- C26H26N2O5
- 분자량
- 446.49
이름 및 동의어
1432500-66-7ML334ML 334LH601ACHEMBL2381968(1s,2r)-2-{[(1s)-1-[(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)methyl]-3,4-Dihydroisoquinolin-2(1h)-Yl]carbonyl}cyclohexanecarboxylic Acid(1S,2R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid(1S,2R)-2-((S)-1-((1,3-Dioxoisoindolin-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid4l7bMLS004683641orb1709106SCHEMBL14933923
이름 더 보기
ML334,ML-334ML334, 10 mM in DMSOKeap1-Nrf2 Interaction Probe, ML334(1S,2R)-2-[[(1S)-1-[(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl]-3,4-dihydro-2(1H)-isoquinolinyl]carbonyl]cyclohexanecarboxylic acid(1S,2R)-2-[(1S)-1-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-carbonyl]cyclohexane-1-carboxylic acidCyclohexanecarboxylic acid, 2-[[(1S)-1-[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl]-3,4-dihydro-2(1H)-isoquinolinyl]carbonyl]-, (1S,2R)-
물성
구조 계산 물성
- XLogP
- 3
- 극성 표면적
- 95 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 33
- 형식 전하
- 0
- 복잡도
- 789
물리화학적 성질
- 끓는 점
- 693.1 · 693.1±55.0 °C(Predicted)
- 밀도
- 1.354 · 1.354±0.06 g/cm3(Predicted)
- 저장 조건
- 4 °C, · Store at 4°C, stored under nitrogen
- 용해도
- 40 mg/ml · DMSO: 40 mg/ml
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 4.69 · 4.69±0.44(Predicted)
- 색상
- White to off-white
- InChIKey
- LNENLABLFGGAFF-BHIFYINESA-N
- SMILES
- N4(C(=O)c5c(cccc5)C4=O)C[C@H]1N(CCc3c1cccc3)C(=O)[C@H]2[C@H](CCCC2)C(=O)O
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- WGK 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도ML 334 is an inhibitor of Keap1-Nrf2 interaction and affects the cytoprotective responses to oxidative and electrophilic stress. May be used in cancer treatment and attenuation.
관련 반응
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