기본 정보
- CAS
1643125-32-9- 표준 SMILES
COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCC(=O)O)c2)cc1OC- InChIKey
OEQZPFWOEOOISR-AKTKKGGCSA-N- 분자식
- C42H53NO11
- 평균 분자량
- 747.9 g/mol
- 단동위원소 질량
- 747.36186151
이름 및 식별자
- 우선 이름
- SAFit1
- IUPAC
- 2-[3-[(1R)-1-[(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid
- 영어명
- SAFit1
- 분자식
- C42H53NO11
- 분자량
- 747.87
이름 및 동의어
SAFit11643125-32-92-(3-((R)-1-((S)-1-((S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl)piperidine-2-carbonyloxy)-3-(3,4-dimethoxyphenyl)propyl)phenoxy)acetic acidCHEMBL36236122-[3-[(1R)-1-[(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acidGY1SAFit1?orb1706669SCHEMBL16586338SCHEMBL29471907GTPL11481
이름 더 보기
SAFit1,SAFit-12-(3-((R)-1-(((S)-1-((S)-2-Cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl)piperidine-2-carbonyl)oxy)-3-(3,4-dimethoxyphenyl)propyl)phenoxy)acetic acid2-[3-[(1R)-1-[(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl) acetyl] piperidine-2-carbonyl] oxy-3-(3,4-dimethoxyphenyl) propyl] phenoxyacetic acid2-Piperidinecarboxylic acid, 1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-, (1R)-1-[3-(carboxymethoxy)phenyl]-3-(3,4-dimethoxyphenyl)propyl ester, (2S)-
물성
구조 계산 물성
- XLogP
- 8.2
- 극성 표면적
- 139 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 18
- 무거운 원자 수
- 54
- 형식 전하
- 0
- 복잡도
- 1,150
물리화학적 성질
- 끓는 점
- 854.3 · 854.3±65.0 °C(Predicted)
- 밀도
- 1.211 · 1.211±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- 125 mg/mL · Methanol : 125 mg/mL (167.14 mM);DMSO : 62.5 mg/mL (83.57 mM);Water : < 0.1 mg/mL (insoluble)
- 물리적 상태
- Solid
- 산도 계수 (pKa)
- 3.14 · 3.14±0.10(Predicted)
- 색상
- White to yellow
- InChIKey
- OEQZPFWOEOOISR-AKTKKGGCSA-N
- SMILES
- N1(C([C@@H](C2CCCCC2)C2=CC(OC)=C(OC)C(OC)=C2)=O)CCCC[C@H]1C(O[C@@H](C1=CC=CC(OCC(O)=O)=C1)CCC1=CC=C(OC)C(OC)=C1)=O
화학 및 산업
응용 분야
용도SAFit1 is a highly selective inhibitor of FKBP51. The selective inhibition of FKBP51, using SAFit1 & SAFit2(S139585), has shown to enhances neurite elongation in neuronal cultures and improves neuroendocrine feedback and stress-coping behavior in mice.
공급사18 곳
沈阳中申泽康生物医学技术研究有限公司024-88590548 18698872706 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
上海楼岚生物科技有限公司021-52996696，15000506266 15000506266
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
开封明仁药业有限公司0371-65741762 · [email protected]
淄博航宇生物科技发展有限公司13053322091 13053322091 · [email protected]
南通全益生物科技有限公司0513-66337626 18051384581 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
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