Pleconaril
Grundinformationen
- CAS
153168-05-9- Standard-SMILES
Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1- InChIKey
KQOXLKOJHVFTRN-UHFFFAOYSA-N- Summenformel
- C18H18F3N3O3
- Durchschnittliche Molmasse
- 381,3 g/mol
- Monoisotopische Masse
- 381,13002593
Überblick
Pleconaril is an antiviral drug from viral capsid inhibitor class, manufactured by Schering-Plough and intended for the prevention of acute asthma exacerbations and common cold symptoms in asthmatic patients who have had exposure to picornavirus. It acts by inhibiting viral replication. The use of pleconaril has not gained approval by the U.S. Food and Drug Administration (FDA) due to the fact that it has been found to induce CYP3A enzyme activity, therefore increasing the risk for serious drug interactions.
Namen und Bezeichner
- Bevorzugter Name
- Pleconaril
- IUPAC
- 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
- Englischer Name
- PLECONARIL
- Summenformel
- C18H18F3N3O3
- Molmasse
- 381.35
Namen und Synonyme
Pleconaril153168-05-9PicovirWin-63843VP-63843Win 63843WIN63843PleconariloDTXSID8057649VP 63843VP638433-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
Weitere Namen anzeigen
RimiducidPleconarilisPleconaril-d4PLECONARIL USP/EP/BPPleconaril - Bio-X ?Pleconaril, 10 mM in DMSO
9H4570Q89D3-[3,5-Dimethyl-4-[3-(3-methyl-5-isoxazolyl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazoleDTXCID90314383-(3,5-Dimethyl-4-(3-(3-methyl-5-isoxazolyl)propoxy)phenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole3-(3,5-dimethyl-4((3-(3-methyl-5-isoxazolyl)propyl)phenyl)-5-trifluoromethyl)-1,2,4-oxadiazole3-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-5-(trifluoromethyl)-1,2,4-oxadiazole3-(3,5-dimethyl-4-(3-(3-methyl-1,2-oxazol-5-yl)propoxy)phenyl)-5-(trifluoromethyl)-1,2,4-oxadiazolepleconarilum
Datenbank-Bezeichner
- CAS
153168-05-9- PubChem CID
- 1684
- DTXSID
DTXSID8057649- ChEMBL
CHEMBL29609- UNII
- 9H4570Q89D
- EC Number
- 683-423-9
- Nikkaji
- J642.592E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,6
- Polarare Oberfläche (TPSA)
- 74,2 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 9
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 27
- Formalladung
- 0
- Komplexität
- 471
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Listed in ZINC15
LogP3.63
Physikochemische Eigenschaften
- Schmelzpunkt
- 61 · 61-62°
- Siedepunkt
- 481.2 · 481.2±55.0 °C(Predicted)
- Dichte
- 1.271 · 1.271
- storage temp.
- room temp
- Löslichkeit
- 10 mg/mL · DMSO: ≥10mg/mL (warmed)
- pka
- -1.33 · -1.33±0.10(Predicted)
- Aggregatzustand
- powder
- Farbe
- white to beige
- InChI
- 1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
- InChIKey
- KQOXLKOJHVFTRN-UHFFFAOYSA-N
- SMILES
- Cc1cc(CCCOc2c(C)cc(cc2C)-c3noc(n3)C(F)(F)F)on1
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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P273, P301+P316, P321, P330, P405, 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. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Sicherheitsdaten
- wgk
- 3
- ridadr
- UN 2811 6.1 / PGIII
- risk_code
- 25
- hazard_code
- T
- safety_code
- 45
- Speicherklasse
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- Acute Tox. 3 OralAquatic Chronic 4
Chemie und Industrie
Pharmakologische Informationen
ATC Code
J - Antiinfectives for systemic use
QJ - Antiinfectives for systemic use
Protein Binding>99%
Mechanism of Action
Pleconaril binds to a hydrophobic pocket in viral protein 1, the major protein which makes up the capsid (shell) of picornaviruses. This renders the viral capsid rigid and compressed and prevents the uncoating of its RNA. As a result, the virus is stopped from attaching to the host cell and causing infection.
MeSH Pharmacological Classification
Agents used in the prophylaxis or therapy of VIRUS DISEASES. Some of the ways they may act include preventing viral replication by inhibiting viral DNA polymerase; binding to specific cell-surface receptors and inhibiting viral penetration or uncoating; inhibiting viral protein synthesis; or blocking late stages of virus assembly.
Absorption, Distribution and Excretion70% (oral)
Anwendungen
VerwendenPleconaril has been used as a control or reference compound to assess the antiviral activities of the benzothiophene and other heteroaromatic derivatives against hRV-B14, hRV-A21 and hRV-A71.
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