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기본 정보
- CAS
471905-41-6- 표준 SMILES
O=C(O)CCC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1- InChIKey
XCGJIFAKUZNNOR-UHFFFAOYSA-N- 분자식
- C21H21ClF2O4S
- 평균 분자량
- 442.911 g/mol
- 단동위원소 질량
- 442.08171427
이름 및 식별자
- 우선 이름
- 3-[4-(4-Chlorobenzene-1-sulfonyl)-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid
- IUPAC
- 3-[4-(4-Chlorobenzene-1-sulfonyl)-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid
- 영어명
- cis-4-[(4-Chlorophenyl)sulfonyl]-4-(2,5-difluorophenyl)cyclohexanepropanoic acid
- 분자식
- C21H21ClF2O4S
- 분자량
- 442.91
이름 및 동의어
CS-10MK-0752/MK0752MK-0752, >=98%MK-0752, 10 mM in DMSOcis-4-[(4-Chlorophenyl)sulfonyl]-4-(2,5-difluorophenyl)cyclohexanepropanoic acid3-(cis-4-((4-Chlorophenyl)sulfonyl)-4-(2,5-difluorophenyl)cyclohexyl)propanoic acidCyclohexanepropanoic acid, 4-[(4-chlorophenyl)sulfonyl]-4-(2,5-difluorophenyl)-, cis-3-((1r,4s)-4-(4-chlorophenylsulfonyl)-4-(2,5-difluorophenyl)cyclohexyl)propanoic acidcis-4-[(4-Chlorophenyl)sulfonyl]-4-(2,5-difluorophenyl)cyclohexanepropanoic acid MK-0752Aβ40,MK 0752,inhibit,barrier,γ-secretase,blood-brain,Inhibitor,MK-0752,CNS,MK0752,Gamma secretase
데이터베이스 식별자
- CAS
471905-41-6、952578-68-6- PubChem CID
- 9803433
- DTXSID
DTXSID70915051- ChEMBL
CHEMBL3392635、CHEMBL4205422、CHEMBL4744852- UNII
- 9JD9B4S53T
- EC Number
- 684-251-7
- Nikkaji
- J2.479.928J
물성
물리화학적 성질
- 녹는점
- 166.6 · 166.6-167.5 °C(Solv: isopropyl acetate (108-21-4); heptane (142-82-5))
- 끓는 점
- 616.9 · 616.9±55.0 °C(Predicted)
- 밀도
- 1.361 · 1.361
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- 22.15 mg/mL · ≥22.15 mg/mL in DMSO; insoluble in H2O; ≥48.8 mg/mL in EtOH with ultrasonic
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 4.76 · 4.76±0.10(Predicted)
- 색상
- White to off-white
- InChI
- InChI=1S/C21H21ClF2O4S/c22-15-2-5-17(6-3-15)29(27,28)21(18-13-16(23)4-7-19(18)24)11-9-14(10-12-21)1-8-20(25)26/h2-7,13-14H,1,8-12H2,(H,25,26)/t14-,21-
- InChIKey
- XCGJIFAKUZNNOR-HNSKJHPRSA-N
- SMILES
- [C@@H]1(CCC(O)=O)CC[C@](S(C2=CC=C(Cl)C=C2)(=O)=O)(C2=CC(F)=CC=C2F)CC1
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- HS 번호
- 29163990
화학 및 산업
응용 분야
용도γ-Secretase is a protease complex that cleaves single-pass transmembrane proteins, such as Notch receptors and β-amyloid precursor protein (APP), within the transmembrane domain. MK-0752 is a potent, reversible inhibitor of γ-secretase, reducing the cleavage of APP to Aβ40 in human neuroblastoma SH-SY5Y cells with an IC50 value of 5 nM. It is orally bioavailable and crosses the blood-brain barrier, as orally administered MK-0752 dose-dependently reduces the generation of new amyloid β protein in the brain of rhesus monkeys. Through its effects on the Notch pathway, MK-0752 reduces the number of breast cancer stem cells in tumorgrafts, enhancing the efficacy of the chemotherapy drug docetaxel in mice with breast cancer tumors.[Cayman Chemical]
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