Grundinformationen
- Standard-SMILES
COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F- InChIKey
HJMQDJPMQIHLPB-UHFFFAOYSA-N- Summenformel
- C12H10F2N2O3
- Durchschnittliche Molmasse
- 268,22 g/mol
- Monoisotopische Masse
- 268,06594862
Überblick
Zardaverine is a pyridazinone derivative in which pyridazin-3(2H)-one is substituted at C-6 with a 4-(difluoromethoxy)-3-methoxyphenyl group. It is a phosphodiesterase inhibitor, selective for PDE3 and 4. It has a role as a bronchodilator agent, a peripheral nervous system drug, an anti-asthmatic drug and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It is a pyridazinone and an organofluorine compound.
Namen und Bezeichner
- Bevorzugter Name
- Zardaverine
- IUPAC
- 3-[4-(difluoromethoxy)-3-methoxyphenyl]-1H-pyridazin-6-one
- Englischer Name
- ZARDAVERINE
- Summenformel
- C12H10F2N2O3
- Molmasse
- 268.22
Namen und Synonyme
zardaverine101975-10-4ZardaverinaZardaverinumDTXSID80425596-(4-(Difluoromethoxy)-3-methoxyphenyl)-3(2H)-pyridazinoneTQ358GWH6Y6-(4-(difluoromethoxy)-3-methoxyphenyl)pyridazin-3(2H)-oneDTXCID60225596-[4-(difluoromethoxy)-3-methoxyphenyl]pyridazin-3(2H)-oneCHEBI:465486-[4-(Difluoromethoxy)-3-methoxyphenyl]-3(2H)-pyridazinone
Weitere Namen anzeigen
ZARDAVENINE3-[4-(difluoromethoxy)-3-methoxy-phenyl]-1H-pyridazin-6-one3(2H)-Pyridazinone, 6-[4-(difluoromethoxy)-3-methoxyphenyl]-
6-(4-difluoromethoxy-3-methoxyphenyl)-3(2H)pyridazinoneRefChem:904808Zardaverine [INN]6-(4-DIFLUOROMETHOXY-3-METHOXY-PHENYL)-2H-PYRIDAZIN-3-ONE6-(4-Difluoromethoxy-3-methoxyphenyl)-3(2H)-pyridazinoneCHEMBL3138423-[4-(difluoromethoxy)-3-methoxyphenyl]-1H-pyridazin-6-oneNCGC00016106-04
Datenbank-Bezeichner
- CAS
101975-10-4- PubChem CID
- 5723
- DTXSID
DTXSID8042559- ChEMBL
CHEMBL313842- ChEBI
CHEBI:46548- UNII
- TQ358GWH6Y
- Nikkaji
- J326.154I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,2
- Polarare Oberfläche (TPSA)
- 59,9 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 19
- Formalladung
- 0
- Komplexität
- 398
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Listed in ZINC15
Physikochemische Eigenschaften
- Dichte
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- storage temp.
- Store at RT
- Löslichkeit
- 100 mg/mL · DMSO : 100 mg/mL (372.83 mM; Need ultrasonic)
- Aggregatzustand
- Off-white to yellow solid.
- pka
- 10.89 · 10.89±0.40(Predicted)
- Farbe
- White to light yellow
- InChI
- 1S/C12H10F2N2O3/c1-18-10-6-7(2-4-9(10)19-12(13)14)8-3-5-11(17)16-15-8/h2-6,12H,1H3,(H,16,17)
- InChIKey
- HJMQDJPMQIHLPB-UHFFFAOYSA-N
- SMILES
- COc1cc(ccc1OC(F)F)C2=NNC(=O)C=C2
- CAS Datenbank
- 101975 · 101975-10-4
Sicherheit und Regulatorisches
Sicherheitsdaten
- wgk
- 3
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
MeSH Pharmacological Classification
Agents that cause an increase in the expansion of a bronchus or bronchial tubes.
Compounds which inhibit or antagonize the biosynthesis or actions of phosphodiesterases.
Anwendungen
VerwendenZardaverine can selectively inhibitphosphodiesterase III (PDE III) from human platelets andphosphodiesterase IV (PDE IV) from human polymorphonuclear leucocytes (PMN).
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Ergänzende Hinweise
DefinitionChEBI: A pyridazinone derivative in which pyridazin-3(2H)-one is substituted at C-6 with a 4-(difluoromethoxy)-3-methoxyphenyl group. It is a phosphodiesterase inhibitor, selective for PDE3 and 4.
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