Anacetrapib

HCID 11556427

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Grundinformationen

CAS: 875446-37-0
Standard-SMILES: COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: MZZLGJHLQGUVPN-HAWMADMCSA-N
Summenformel: C30H25F10NO3
Durchschnittliche Molmasse: 637,5 g/mol
Monoisotopische Masse: 637,16747586

Überblick

Anacetrapib is a cholesteryl ester transfer protein (CETP) inhibitor with hypocholesterolemic properties. Anacetrapib reduces the transfer of cholesteryl ester from HDL to LDL and/or VLDL thereby, producing an increase in serum HDL-cholesterol levels and a decrease in serum LDL-cholesterol levels. This agent has not yet been shown to reduce deaths associated with hypercholesterolemia.

Namen und Bezeichner

Bevorzugter Name: Anacetrapib
IUPAC: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
Englischer Name: Anacetrapib
Summenformel: C30H25F10NO3
Molmasse: 637.51

Namen und Synonyme

Anacetrapib875446-37-0MK-0859MK0859P7T269PR6SDTXSID90236452(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-oneanacetrapibum(4S,5R)-5-(3,5-bis(trifluoromethyl)phenyl)-3-((2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl)methyl)-4-methyl-1,3-oxazolidin-2-oneRefChem:558013DTXCID90158943(4S,5R)-5-(3,5-bis(trifluoromethyl)phenyl)-3-((4'-fluoro-2'-methoxy-5'-(propan-2-yl)-4-(trifluoromethyl)-(1,1'-biphenyl)-2-yl)methyl)-4-methyl-1,3-oxazolidin-2-one

Weitere Namen anzeigen

TimapiprantCS-66AnacetripibUnii-p7T269pr6sAnacetrapib 13C6Anacetrapib, >=99%Anacetrapib(MK0859)

Anacetrapib [USAN]MFCD16294903Anacetrapib-cis(4S,5R)-5-[3,5-Bis(trifluoromethyl)phenyl]-3-[[4'-fluoro-5'-isopropyl-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-oneAnacetrapib (MK-0859)Anacetrapib (JAN/USAN)MLS006010190CHEMBL1800807

Datenbank-Bezeichner

CAS: 875446-37-0
PubChem CID: 11556427
DTXSID: DTXSID90236452
ChEMBL: CHEMBL1800807
UNII: P7T269PR6S
EC Number: 810-468-5
Nikkaji: J2.620.043A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 8,8
Polarare Oberfläche (TPSA): 38,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 13
Frei drehbare Bindungen: 6
Schwere Atome: 44
Formalladung: 0
Komplexität: 964

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Siedepunkt: 555.3 · 555.3±50.0 °C(Predicted)
Dichte: 1.345 · 1.345
storage temp.: -20 °C · Store at -20°C
Löslichkeit: 31.9 mg/mL · ≥31.9 mg/mL in DMSO; insoluble in H2O; ≥86.6 mg/mL in EtOH
Aggregatzustand: solid
pka: -2.3 · -2.30±0.60(Predicted)
Farbe: White to off-white
InChIKey: MZZLGJHLQGUVPN-HAWMADMCSA-N
SMILES: O1[C@H](C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)[C@H](C)N(CC2=CC(C(F)(F)F)=CC=C2C2=CC(C(C)C)=C(F)C=C2OC)C1=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

This chemical does not meet GHS hazard criteria for 97.3% (36 of 37) of all reports.

Not Classified

Aggregated GHS information provided per 37 reports by companies from 2 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesNot Classified

Sicherheitsdaten

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

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological ClassificationSubstances used to lower plasma CHOLESTEROL levels.

Anwendungen

VerwendenAn orally active and potent cholesterol ester transfer protein (CETP) inhibitor for the treatment of atherosclerosis, in particular dyslipidemia.