CAS 575474-82-7 R-112 (HCID 9904854)

基本情報

CAS: 575474-82-7
標準SMILES: Oc1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1
InChIKey: TVKGTSHBQZEFEE-UHFFFAOYSA-N
分子式: C16H13FN4O2
平均分子量: 312.3 g/mol
単同位体質量: 312.10225383

名称と識別子

優先名称: R-112
IUPAC: 3-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]phenol
英語名: R 112 (pharMaceutical)
分子式: C16H13FN4O2
分子量: 312.3

名称と別名

575474-82-7R-112Y7W5AL9KHB3-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]phenolR-9212183,3'-((5-Fluoro-2,4-pyrimidinediyl)diimino)bis(phenol)Phenol, 3,3'-((5-fluoro-2,4-pyrimidinediyl)diimino)bis-3-((5-Fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl)amino)phenolRefChem:178447R112R 112 (pharMaceutical)3,3'-((5-Fluoropyrimidine-2,4-diyl)bis(azanediyl))diphenol

名称をさらに表示

R112, >98%R 112(E)-ElafibranorR112, 10 mM in DMSO3,3'-[(5-Fluoro-2,4-pyrimidinediyl)diimino]diphenolPhenol, 3,3'-[(5-fluoro-2,4-pyrimidinediyl)diimino]bis-Spleen tyrosine kinase,allergic rhinitis,R112,fast,tryptase,Inhibitor,R 112,phosphorylation,IL-8,GM-CSF,histamine,LTC4,reversible,basophil,R-112,TNF-α,Syk,inhibit

CHEMBL5152713-({5-fluoro-4-[(3-hydroxyphenyl)amino]pyrimidin-2-yl}amino)phenolTVKGTSHBQZEFEE-UHFFFAOYSA-NUNII-Y7W5AL9KHBSCHEMBL655935SYK-IN-R112orb1223095orb1304448

データベース識別子

CAS: 575474-82-7
PubChem CID: 9904854
DTXSID: DTXSID301380018
ChEMBL: CHEMBL515271
UNII: Y7W5AL9KHB

物性

構造計算による物性

XLogP: 3.3
極性表面積: 90.3 Å²
水素結合供与体数: 4
水素結合受容体数: 7
回転可能結合数: 4
重原子数: 23
形式電荷: 0
複雑度: 376

物理化学的性質

沸点: 552 · 552.0±60.0 °C(Predicted)
比重(密度): 1.494 · 1.494±0.06 g/cm3(Predicted)
貯蔵温度: -20 °C · Store at -20°C
溶解性: 30 · DMSO:30.0(Max Conc. mg/mL);96.1(Max Conc. mM)
外見: A crystalline solid
酸解離定数(Pka): 9.48 · 9.48±0.10(Predicted)
色: Light yellow to yellow

安全と法規制

安全データ

危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H302

化学と産業

応用分野 · 2 件

説明R112 is an inhibitor of spleen tyrosine kinase (Syk; IC50 = 226 nM in cultured human mast cells) that acts in an ATP-competitive and reversible manner (Ki = 96 nM). It inhibits mast cell and basophil degranulation induced by anti-IgE cross-linking (EC50s = 353 and 280 nM, respectively). It also inhibits basophil degranulation induced by an allergen with an EC50 value of 490 nM. R112 inhibits the production of leukotriene C4 (LTC4; ) and decreases cytokine levels in cultured human mast cells.

使用R 112 is Syk inhibitor. It can be used in biological study and therapeutic use of application of cultured human mast cells (CHMC) for design and structure-activity relationship of IgE-mediated mast cell activation inhibitors.