Torcetrapib
Grundinformationen
- CAS
262352-17-0- Standard-SMILES
CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1CC- InChIKey
CMSGWTNRGKRWGS-NQIIRXRSSA-N- Summenformel
- C26H25F9N2O4
- Durchschnittliche Molmasse
- 600,5 g/mol
- Monoisotopische Masse
- 600,16706126
Überblick
Torcetrapib is a carbamate ester, a member of quinolines and a member of (trifluoromethyl)benzenes. It has a role as an anticholesteremic drug and a CETP inhibitor.
Namen und Bezeichner
- Bevorzugter Name
- Torcetrapib
- IUPAC
- ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
- Englischer Name
- Torcetrapib
- Summenformel
- C26H25F9N2O4
- Molmasse
- 600.47
Namen und Synonyme
Torcetrapib262352-17-0CP-529414CP-529,414(2R,4S)-4-((3,5-Bis-trifluoromethylbenzyl)methoxycarbonylamino)-2-ethyl-6-trifluoromethyl-3,4-dihydro-2H-quinoline-1-carboxylic acid ethyl ester4N4457MV2UEthyl (2R,4S)-4-((3,5-bis(trifluoromethyl)benzyl)(methoxycarbonyl)amino)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H)-carboxylateCHEBI:49203DTXSID20180873ethyl (2R,4S)-4-{[3,5-bis(trifluoromethyl)benzyl](methoxycarbonyl)amino}-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H)-carboxylatetorcetrapibumethyl (2r,4s)-4-[[3,5-bis(trifluoromethyl)benzyl](methoxycarbonyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2h)-carboxylate
Weitere Namen anzeigen
cp529CS-156TorcetropibTORCETRAPIB-D3Torcetrapib USP/EP/BPTorcetrapib (CP-529414)Torcetrapib, 10 mM in DMSO(2R,4S)-ethyl 2-ethyl-4-(methoxycarbonyl)-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H)-carboxylate
CP529414CP529,414RefChem:898621CP 529,414DTXCID60103364CP 529414MFCD09260777ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
Datenbank-Bezeichner
- CAS
262352-17-0- PubChem CID
- 159325
- DTXSID
DTXSID20180873- ChEMBL
CHEMBL479527- ChEBI
CHEBI:49203- UNII
- 4N4457MV2U
- EC Number
- 689-436-6
- Nikkaji
- J1.996.201F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 7
- Polarare Oberfläche (TPSA)
- 59,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 13
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 41
- Formalladung
- 0
- Komplexität
- 889
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Listed in ZINC15
Physikochemische Eigenschaften
- Schmelzpunkt
- 54 · 54-58°C
- Siedepunkt
- 504.8 · 504.8±50.0 °C(Predicted)
- Dichte
- 1.42 · 1.42
- storage temp.
- Store at RT
- Löslichkeit
- 5 mg/mL · DMSO: >5mg/mL
- pka
- -1.87 · -1.87±0.40(Predicted)
- Aggregatzustand
- powder
- Farbe
- white
- InChIKey
- CMSGWTNRGKRWGS-NQIIRXRSSA-N
- SMILES
- N1(C(OCC)=O)C2=C(C=C(C(F)(F)F)C=C2)[C@@H](N(CC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C(OC)=O)C[C@H]1CC
- CAS Datenbank
- 262352 · 262352-17-0(CAS DataBase Reference)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Sicherheitsdaten
- wgk
- 3
- risk_code
- 22
- hazard_code
- Xn
Chemie und Industrie
Pharmakologische Informationen
Mechanism of Action
Torcetrapib is an inhibitor of cholesteryl ester-transfer protein (CETP) that increases high-density lipoprotein (HDL) cholesterol levels. The drug increases HDL-cholesterol and apolipoprotein A-I levels and decreases LDL-cholesterol and apolipoprotein B levels. The effect is showed in monotherapy and when administered in combination with statins.
MeSH Pharmacological ClassificationSubstances used to lower plasma CHOLESTEROL levels.
Anwendungen
VerwendenCholesteryl ester transfer protein (CETP) inhibitor. Antilipemic; antiatherosclerotic.
Zugehörige Reaktionen
3
Notizen zur Verbindung
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