Mcc-950
Grundinformationen
- CAS
210826-40-7- Standard-SMILES
CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1- InChIKey
HUUSXLKCTQDPGL-UHFFFAOYSA-N- Summenformel
- C20H24N2O5S
- Durchschnittliche Molmasse
- 404,5 g/mol
- Monoisotopische Masse
- 404,14059304
Überblick
MCC950 is a member of the class of s-indacenes that is 1,2,3,5,6,7-hexahydro-s-indacene substituted by a ({[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonyl}carbamoyl)amino group at position 4. It is a potent and selective NLRP3 inhibitor. It has a role as a renoprotective agent, a NLRP3 inhibitor, a neuroprotective agent and an anti-inflammatory agent. It is a member of furans, a tertiary alcohol, a member of s-indacenes and a N-sulfonylurea.
Namen und Bezeichner
- Bevorzugter Name
- Mcc-950
- IUPAC
- 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea
- Englischer Name
- MCC950
- Summenformel
- C20H24N2O5S
- Molmasse
- 404.48
Namen und Synonyme
MCC950210826-40-7MCC-950CP-456773CRID36RS86E2BWQCP-456,773DTXSID20473011-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylureaDTXCID0027301N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-(2-hydroxypropan-2-yl)furan-2-yl)sulfonylurea
Weitere Namen anzeigen
CAS:210826-40-7CRID-3CRID 3CS-2292MCC950 (MCC-950MCC950, 10 mM in DMSO
RefChem:156084N-((1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamideMFCD28900720N-[[(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]carbonyl]-4-(1-hydroxy-1-methylethyl)-2-furansulfonamideUNII-6RS86E2BWQCHEMBL31837031-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-urea7YN
Datenbank-Bezeichner
- CAS
210826-40-7- PubChem CID
- 9910393
- DTXSID
DTXSID2047301- ChEMBL
CHEMBL3183703- ChEBI
CHEBI:231684- UNII
- 6RS86E2BWQ
- Nikkaji
- J1.919.729H
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,4
- Polarare Oberfläche (TPSA)
- 117 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 28
- Formalladung
- 0
- Komplexität
- 684
Physikochemische Eigenschaften
- Schmelzpunkt
- 239 °C · 239 °C
- Dichte
- 1.396 · 1.396±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- Löslichkeit
- Soluble in DMSO (up to 40 mg/ml) or in Water (up to 30 mg/ml)
- pka
- 4.74 · 4.74±0.10(Predicted)
- Aggregatzustand
- solid
- Farbe
- White
- Stabilität
- 1 year · Stable for 1 year from date of purchase as supplied. Solutions in DMSO or distilled water may be stored at -20°C for up to 1 month.
- InChI
- InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)
- InChIKey
- HUUSXLKCTQDPGL-UHFFFAOYSA-N
- SMILES
- O1C=C(C(O)(C)C)C=C1S(NC(NC1=C2C(=CC3CCCC1=3)CCC2)=O)(=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.
Sicherheitsdaten
- Alarmwort
- Warnung
- Gefahrenhinweise
- Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H303
Chemie und Industrie
Anwendungen
VerwendenMCC950 selectively inhibits pyrin domain-containing protein 3 (NLRP3) inflammasome, a protein complex involved in the inflammatory process (1). The NLRP3 inflammasome is related to a wide range of immune disorders such as multiple sclerosis, inflammatory bowel disease, auto-immune and auto-inflammatory diseases (2). MCC950 has been shown to specifically inhibit the activation of NLRP3 but not the AIM2, NLRC4 or NLRP1 inflammasomes (1). MCC950 is a potential therapeutic for NLRP3-associated syndromes.
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