Dapansutrile
Grundinformationen
- CAS
54863-37-5- Standard-SMILES
CS(=O)(=O)CCC#N- InChIKey
LQFRYKBDZNPJSW-UHFFFAOYSA-N- Summenformel
- C4H7NO2S
- Durchschnittliche Molmasse
- 133,17 g/mol
- Monoisotopische Masse
- 133,01974964
Überblick
Dapansutrile is under investigation in clinical trial NCT01768975 (Phase 2 Efficacy Trial of OLT1177 Gel in Subjects With Moderate to Severe Pain Associated With OA of the Knee).
Namen und Bezeichner
- Bevorzugter Name
- Dapansutrile
- IUPAC
- 3-methylsulfonylpropanenitrile
- Englischer Name
- Dapansutrile
- Summenformel
- C4H7NO2S
- Molmasse
- 133.17
Namen und Synonyme
Dapansutrile54863-37-5OLT1177OLT-11773-methylsulfonylpropanenitrilePropanenitrile, 3-(methylsulfonyl)-Dapansutrilo3-Methylsulfonylpropionitrile2Z03364G96DTXSID601336541dapansutrilumOLT117
Weitere Namen anzeigen
Pimasertib HydrochlorideDapansutrile, 10 mM in DMSO:3-(methylsulfonyl)propanenitrileanti-inflammatory,infarct,inhibit,neurological decline,NLRP3 inflammasome,Dapansutrile,cardiac function,Inhibitor,NOD-like Receptor (NLR)
RefChem:585178DTXCID301766739OLT 11773-methanesulfonylpropanenitrile3-(methylsulfonyl)propanenitrileDapansutrile [INN]MFCD119343053-(methanesulfonyl)propanenitrile
Datenbank-Bezeichner
- CAS
54863-37-5- PubChem CID
- 12714644
- DTXSID
DTXSID601336541- ChEMBL
CHEMBL3989943- UNII
- 2Z03364G96
- EC Number
- 821-352-9
- Nikkaji
- J3.799.516I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,7
- Polarare Oberfläche (TPSA)
- 66,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 8
- Formalladung
- 0
- Komplexität
- 190
Physikochemische Eigenschaften
- Schmelzpunkt
- 71 · 71-72 °C(Solv: ethanol (64-17-5))
- Siedepunkt
- 374.7 · 374.7±25.0 °C(Predicted)
- Dichte
- 1 · 1+-.0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- Löslichkeit
- 60 · DMSO:60.0(Max Conc. mg/mL);450.55(Max Conc. mM)H2O:68.0(Max Conc. mg/mL);510.63(Max Conc. mM)
- Aggregatzustand
- A crystalline solid
- Farbe
- White to off-white
- InChI
- InChI=1S/C4H7NO2S/c1-8(6,7)4-2-3-5/h2,4H2,1H3
- InChIKey
- LQFRYKBDZNPJSW-UHFFFAOYSA-N
- SMILES
- C(#N)CCS(C)(=O)=O
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Sicherheitsdaten
- wgk
- WGK 3
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
Mechanism of ActionDapansutrile specifically inhibits the NLRP3 inflammasome and subsequent activation of IL-1β. It is currently being investigated against gout flares, joint pain and COVID-19.
MeSH Pharmacological ClassificationSubstances that reduce or suppress INFLAMMATION.
Anwendungen
VerwendenDapansutrile is used as NLRP3 inflammasome inhibitors, and is used to treat multiple sclerosis.
Zugehörige Reaktionen
1
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