R-112

HCID 9904854

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Grundinformationen

CAS: 575474-82-7
Standard-SMILES: Oc1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1
InChIKey: TVKGTSHBQZEFEE-UHFFFAOYSA-N
Summenformel: C16H13FN4O2
Durchschnittliche Molmasse: 312,3 g/mol
Monoisotopische Masse: 312,10225383

Namen und Bezeichner

Bevorzugter Name: R-112
IUPAC: 3-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]phenol
Englischer Name: R 112 (pharMaceutical)
Summenformel: C16H13FN4O2
Molmasse: 312.3

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,3
Polarare Oberfläche (TPSA): 90,3 Å²
H-Brücken-Donoren: 4
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 4
Schwere Atome: 23
Formalladung: 0
Komplexität: 376

Physikochemische Eigenschaften

Siedepunkt: 552 · 552.0±60.0 °C(Predicted)
Dichte: 1.494 · 1.494±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Store at -20°C
Löslichkeit: 30 · DMSO:30.0(Max Conc. mg/mL);96.1(Max Conc. mM)
Aggregatzustand: A crystalline solid
pka: 9.48 · 9.48±0.10(Predicted)
Farbe: Light yellow to yellow

Sicherheit und Regulatorisches

Sicherheitsdaten

Alarmwort: Warnung
Gefahrenhinweise: Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302

Chemie und Industrie

Anwendungen · 2 Einträge

BeschreibungR112 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.

VerwendenR 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.