기본 정보
- CAS
820240-77-5- 표준 SMILES
O=C(O)CCNCc1ccc2sc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)cc2c1- InChIKey
SKYYWSWIUKISCX-UHFFFAOYSA-N- 분자식
- C25H20F3NO2S
- 평균 분자량
- 455.5 g/mol
개요
an S1P(1) receptor agonist; structure in first source
이름 및 식별자
- 우선 이름
- Auy954
- IUPAC
- 3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methylamino]propanoic acid
- 영어명
- AUY954
- 분자식
- C25H20F3NO2S
- 분자량
- 455.49
이름 및 동의어
AUY9543-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methylamino]propanoic acidAUY 9543-((2-(4-phenyl-3-(trifluoromethyl)phenyl)-1-benzothiophen-5-yl)methylamino)propanoic acidAUY-954RefChem:115724820240-77-5AUY-954 free base3-(((2-(2-(trifluoromethyl)-[1,1'-biphenyl]-4-yl)benzo[b]thiophen-5-yl)methyl)amino)propanoic acidCHEMBL4579553820240-77-5 (free base)NVP-AUY954
이름 더 보기
AUY 954 free base,AUY954 free baseN-[[2-[2-(trifluoromethyl)[1,1'-biphenyl]-4-yl]benzo[b]thien-5-yl]methyl]-β-alanineβ-Alanine, N-[[2-[2-(trifluoromethyl)[1,1'-biphenyl]-4-yl]benzo[b]thien-5-yl]methyl]-
C25H20F3NO2SGTPL2925orb1698276SCHEMBL2237377GLXC-10226VHB24077BDBM50507187AKOS040750638
데이터베이스 식별자
- CAS
820240-77-5- ChEMBL
CHEMBL4579553- Nikkaji
- J3.162.455J
물성
구조 계산 물성
- XLogP
- 3.7
- 극성 표면적
- 77.6 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 32
- 형식 전하
- 0
- 복잡도
- 625
물리화학적 성질
- 끓는 점
- 646.3 · 646.3±55.0 °C(Predicted)
- 밀도
- 1.314 · 1.314±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- 30 mg/ml; · DMF: 30 mg/ml; DMSO: 30 mg/ml; DMSO:PBS (pH 7.2) (1:1): 0.5 mg/ml
- 물리적 상태
- 결정성 고체
- 산도 계수 (pKa)
- 3.62 · 3.62±0.12(Predicted)
화학 및 산업
약리 정보
MeSH Pharmacological ClassificationAgents that affect the function of G-protein coupled SPHINGOSINE 1-PHOSPHATE RECEPTORS. Their binding to the receptors blocks lymphocyte migration and are often used as IMMUNOSUPPRESSANTS.
응용 분야
개요AUY954 is an orally bioavailable and selective agonist of the sphingosine-1-phosphate receptor 1 (S1P1; EC50 = 1.2 nM for stimulating GTPγS binding to S1P1 in CHO cells). It is highly selective for the S1P1 receptor with EC50 values of >10,000, 1,210, >1,000, and 340 nM for S1P2, S1P3, S1P4, and S1P5 receptors, respectively. AUY954 reduces circulating lymphocytes and prevents rejection of rat heart allografts. In a rat model of experimental autoimmune neuritis, chronic treatment with AUY954 (10 mg/kg), starting on the day of immunization, almost completely prevents peripheral paralysis. In the same model, it also decreases T cell, B cell, and macrophage infiltration and perivascular demyelination in sciatic nerves.
공급사8 곳
上海一研生物科技有限公司021-69985186 13611928337 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
上海宏叶生物科技有限公司400-9205774 400-920-5774 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
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