Auy954
Grundinformationen
- CAS
820240-77-5- Standard-SMILES
O=C(O)CCNCc1ccc2sc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)cc2c1- InChIKey
SKYYWSWIUKISCX-UHFFFAOYSA-N- Summenformel
- C25H20F3NO2S
- Durchschnittliche Molmasse
- 455,5 g/mol
Überblick
an S1P(1) receptor agonist; structure in first source
Namen und Bezeichner
- Bevorzugter Name
- Auy954
- IUPAC
- 3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methylamino]propanoic acid
- Englischer Name
- AUY954
- Summenformel
- C25H20F3NO2S
- Molmasse
- 455.49
Namen und Synonyme
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
Weitere Namen anzeigen
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
Datenbank-Bezeichner
- CAS
820240-77-5
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,7
- Polarare Oberfläche (TPSA)
- 77,6 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 7
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 32
- Formalladung
- 0
- Komplexität
- 625
Physikochemische Eigenschaften
- Siedepunkt
- 646.3 · 646.3±55.0 °C(Predicted)
- Dichte
- 1.314 · 1.314±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- Löslichkeit
- 30 mg/ml; · DMF: 30 mg/ml; DMSO: 30 mg/ml; DMSO:PBS (pH 7.2) (1:1): 0.5 mg/ml
- Aggregatzustand
- A crystalline solid
- pka
- 3.62 · 3.62±0.12(Predicted)
Chemie und Industrie
Pharmakologische Informationen
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.
Anwendungen
BeschreibungAUY954 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.
Anbieter8 Anbieter
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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