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기본 정보
- CAS
218600-53-4- 표준 SMILES
COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2- InChIKey
WPTTVJLTNAWYAO-KPOXMGGZSA-N- 분자식
- C32H43NO4
- 평균 분자량
- 505.7 g/mol
- 단동위원소 질량
- 505.31920885
이름 및 식별자
- 우선 이름
- Bardoxolone Methyl
- IUPAC
- methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
- 영어명
- Bardoxolone methyl
- 분자식
- C32H43NO4
- 분자량
- 505.69
이름 및 동의어
Bardoxolone methyl218600-53-4CDDO-MeCDDO methyl esterCDDO-Methyl esterRTA 402RTA402RTA-402NSC 713200NSC713200CEG1Q6OGU1methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
이름 더 보기
TP-155CS-322TP-155CMethylCDDOMethyl-CDDO
Bardoxolone methyl esterDTXSID5048764NSC-7132002-cyano-3,12-dioxoolean-1,9-dien-28-oic acid methyl estermethyl 2-cyano-3,12-dioxoolean-1,9-dien-28-oateDTXCID2028690(+)-methyl 2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oateMETHYL (4AS,6AR,6BS,8AR,12AS,14AR,14BS)-11-CYANO-2,2,6A,6B,9,9,12A-HEPTAMETHYL-10,14-DIOXO-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,12A,14,14A,14B-OCTADECAHYDROPICENE-4A-CARBOXYLATE
데이터베이스 식별자
- CAS
218600-53-4- PubChem CID
- 400769
- DTXSID
DTXSID5048764- ChEMBL
CHEMBL1762621
물성
구조 계산 물성보충 중
- XLogP
- 6.7
- 극성 표면적
- 84.2 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 37
- 형식 전하
- 0
- 복잡도
- 1,210
물리화학적 성질
- 녹는점
- 215 · 215-223°C
- 끓는 점
- 600.8 · 600.8±55.0 °C(Predicted)
- 밀도
- 1.15 · 1.15
- 저장 조건
- Refrigerator
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 색상
- 흰색에서 밝은 갈색까지
- 주요 응용
- 대사체학비타민, 기능성 식품 및 천연 제품
- InChIKey
- WPTTVJLTNAWYAO-KPOXMGGZSA-N
- SMILES
- C1(=O)[C@@]([C@]2([C@](C)(C=C1C#N)C1[C@@]([C@]3([C@@](C(=O)C=1)([H])[C@]1([C@@](CC[C@](C1)(C)C)(C(OC)=O)CC3)[H])C)(C)CC2)[H])(C)C
화학적 성질
White to Off-White Solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.
Warning
H371 (50%): May cause damage to organs [Warning Specific target organ toxicity, single exposure]
P260, P264, P270, P308+P316, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 1 of 2 reports by companies.；There is 1 notification provided by 1 of 2 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
안전 데이터
- wgk
- WGK 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Mechanism of Action
RTA 402 inhibits the activity of nuclear factor kappa-B (NF-kB) activated by tumor necrosis factor (TNF) and other inflammatory agents in a variety of cancer cells. It is a novel targeted cancer therapy with a unique mechanism of action. It exploits fundamental physiological differences between cancerous and noncancerous cells by modulating oxidative stress response pathways. As a result, the drug is toxic to cancer cells but induces protective antioxidant and anti-inflammatory responses in normal cells.
응용 분야
개요Bardoxolone methyl is an antioxidant inflammatory modulator that reversibly interacts with critical free thiol groups of cysteine residues on KEAP-1 and other target proteins, inducing the trans-location of Nrf-2 to the nucleus and the activation of several genes, including glutathione S-transferase, haeme oxygenase, and other components of the cytoprotective response (Thomas et al., 2012). At high doses, bardoxolone methyl may also interact with other proteins, including PPAR-gamma, tubulin, and the kinase activa-tor IKK.
용도Bardoxolone methyl is an antiinflam-matory drug that activates the Nrf2-Keap1 pathway,resulting in inhibition of the proinflammatory cytokine Nf-κB.Bardoxolone methyl (BARD, CDDO-ME, RTA-402) is an orally bioavailable semi-synthetic triterpenoid compound based of the scaffold of oleanolic acid. It was developed by Reata Pharmaceuticals as an activator of the Nrf2 antioxidant pathway. It has been tested in clinical trials for kidney disease, pulmonary hypertension, and cancer.
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