기본 정보
- CAS
215030-90-3- 표준 SMILES
CC1(C)CC=C(C#Cc2ccccc2)c2cc(/C=C/c3ccc(C(=O)O)cc3)ccc21- InChIKey
YCADIXLLWMXYKW-CMDGGOBGSA-N- 분자식
- C29H24O2
- 평균 분자량
- 404.5 g/mol
- 단동위원소 질량
- 404.17763
개요
BMS-493 is a member of the class of dihydronaphthalenes that is 1,2-dihydronaphthalene which is substituted at positions 1, 1, 4, and 6 by methyl, methyl, phenylethynyl, and 2-(p-carboxyphenyl)vinyl groups, respectively (the E isomer). It has a role as a retinoic acid receptor antagonist. It is a member of benzoic acids, a stilbenoid, an acetylenic compound and a member of dihydronaphthalenes.
이름 및 식별자
- 우선 이름
- Bms493
- IUPAC
- 4-[(E)-2-[5,5-dimethyl-8-(2-phenylethynyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid
- 영어명
- 4-[(1E)-2-[5,6-Dihydro-5,5-dimethyl-8-(2-phenylethynyl)-2-naphthalenyl]ethenyl]benzoicacid
- 분자식
- C29H24O2
- 분자량
- 404.5
이름 및 동의어
BMS 493BMS493BMS-493CHEBI:1320864-[(E)-2-[5,5-dimethyl-8-(2-phenylethynyl)-5,6-dihydronaphthalen-2-yl]ethenyl]benzoic acid4-((E)-2-(5,5-dimethyl-8-(2-phenylethynyl)-5,6-dihydronaphthalen-2-yl)ethenyl)benzoic acidRefChem:120782215030-90-34-[(1E)-2-[5,6-Dihydro-5,5-dimethyl-8-(2-phenylethynyl)-2-naphthalenyl]ethenyl]benzoic acid4-{(E)-2-[5,5-dimethyl-8-(phenylethynyl)-5,6-dihydronaphthalen-2-yl]ethenyl}benzoic acidCHEMBL472172(E)-4-(2-(5,5-Dimethyl-8-(phenylethynyl)-5,6-dihydronaphthalen-2-yl)vinyl)benzoic acid
이름 더 보기
BMS204, 493BMS493,BMS-4934-[(1E)-2-[5,6-Dihydro-5,5-dimethyl-8-(2-phenylethynyl)-2-naphthalenyl]ethenyl]benzoicacid4-[(1E)-2-[5,6-Dihydro-5,5-dimethyl-8-(phenylethynyl)-2-naphthalenyl]ethenyl]-benzoic acid(E)-4-[2-[5,6-Dihydro-5,5-dimethyl-8-(2-phenylethynyl)naphthalen-2-yl]ethen-1-yl]benzoic acidBenzoic acid, 4-[(1E)-2-[5,6-dihydro-5,5-dimethyl-8-(2-phenylethynyl)-2-naphthalenyl]ethenyl]-
4-[(E)-2-[5,5-dimethyl-8-(2-phenylethynyl)-6H-naphthalen-2-yl]ethenyl]benzoic AcidBMS-204493GTPL2641orb1707523SCHEMBL3690042SCHEMBL29374587DTXSID8010341872329465-40-7
물성
구조 계산 물성
- XLogP
- 7.2
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 31
- 형식 전하
- 0
- 복잡도
- 759
물리화학적 성질
- 끓는 점
- 605.4 · 605.4±55.0 °C(Predicted)
- 밀도
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 20 mg/mL · DMSO: ≥20mg/mL
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 4.27 · 4.27±0.10(Predicted)
- 색상
- 밝은 노란색에서 노란색까지
- InChI
- 1S/C29H24O2/c1-29(2)19-18-24(14-10-21-6-4-3-5-7-21)26-20-23(13-17-27(26)29)9-8-22-11-15-25(16-12-22)28(30)31/h3-9,11-13,15-18,20H,19H2,1-2H3,(H,30,31)/b9-8+
- InChIKey
- YCADIXLLWMXYKW-CMDGGOBGSA-N
- SMILES
- CC1(C)CC=C(C#Cc2ccccc2)c3cc(\C=C\c4ccc(cc4)C(O)=O)ccc13
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 100% (38 of 38) of all reports.
Not Classified
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesNot Classified
안전 데이터
- wgk
- 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
개요Nuclear retinoic acid receptors (RARs) are transcriptional regulators with roles in cell proliferation and differentiation. BMS 493 is a pan-RAR inverse agonist that blocks RARα activity with an IC50 value of 114 nM. In all RAR types (RARα, RARβ, and RARγ), BMS493 prevents the recruitment of transcriptional coactivators to RARs while stabilizing corepressor interactions. BMS 493 has been used to elucidate the critical roles of RARs in development and immune response.
용도BMS 493 has been used:as an inhibitor for the dietary and pharmacologic manipulation of retinoic acid (RA) activity in vivo and in vitrofor human induced pluripotent stem cells (iPSCs) culture and ventricular cardiomyocytes (VCMs) differentiationto inhibit retinoic acid (RA) signaling in explantsas a retinoic acid receptor (RAR) inhibitor for the induction of synaptonemal complex protein 3 (SCP3) and ATP-dependent RNA helicase (DDX4) in primordial germ cells (PGCs)
일반 설명BMS 493 inhibits the formation of neuritic processes and plasmenyethanolamine -phospholipase A2 (PLA2) activity.
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