2-Furanyl-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-piperazinyl]methanone
Grundinformationen
- CAS
460331-61-7- Standard-SMILES
Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CCCC3- InChIKey
GDPDARVUXXOYAJ-UHFFFAOYSA-N- Summenformel
- C20H22N4O2S
- Durchschnittliche Molmasse
- 382,5 g/mol
Überblick
2-furanyl-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-piperazinyl]methanone is a N-arylpiperazine.
Namen und Bezeichner
- Bevorzugter Name
- 2-Furanyl-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-piperazinyl]methanone
- IUPAC
- furan-2-yl-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
- Englischer Name
- ML192
- Summenformel
- C20H22N4O2S
- Molmasse
- 382.47928
Namen und Synonyme
ML192460331-61-7MLS000526305furan-2-yl(4-(2-methyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)methanonefuran-2-yl-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone2-furanyl-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-piperazinyl]methanoneSMR0001167792-furanyl[4-(5,6,7,8-tetrahydro-2-methyl[1]benzothieno[2,3-d]pyrimidin-4-yl)-1-piperazinyl]-methanone2-Furanyl[4-(5,6,7,8-tetrahydro-2-methyl[1]benzothieno[2,3-d]pyrimidin-4-yl)-1-piperazinyl]methanoneFuran-2-yl-[4-(2-methyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidin-4-yl)-piperazin-1-yl]-methanoneOprea1_108044Oprea1_303287
Weitere Namen anzeigen
CID1434953CID-1434953CID 1434953ML192, 10 mM in DMSOMethanone, 2-furanyl[4-(5,6,7,8-tetrahydro-2-methyl[1]benzothieno[2,3-d]pyrimidin-4-yl)-1-piperazinyl]-
MLS003183105orb1696045CHEMBL1402920SCHEMBL31691578BDBM61427CHEBI:93587cid_1434953HMS2491B08
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4
- Polarare Oberfläche (TPSA)
- 90,7 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 27
- Formalladung
- 0
- Komplexität
- 556
Physikochemische Eigenschaften
- Dichte
- 1.338 · 1.338±0.06 g/cm3(Predicted)
- Löslichkeit
- 10 mg/ml; · DMF: 10 mg/ml; DMSO: 5 mg/ml; Ethanol: 15 mg/ml; Ethanol:PBS (pH 7.2)(1:2): 0.30 mg/ml
- Aggregatzustand
- A crystalline solid
- pka
- 6.1 · 6.10±0.20(Predicted)
- Farbe
- White to off-white
Chemie und Industrie
Anwendungen
BeschreibungML-192 is an antagonist of GPR55 (IC50 = 702 nM). It is selective for GPR55 over the cannabinoid (CB) receptors CB1 and CB2, as well as GPR35 (IC50s = >32 μM).
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