Basic information
- CAS
101975-10-4- Standard SMILES
COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F- InChIKey
HJMQDJPMQIHLPB-UHFFFAOYSA-N- Molecular formula
- C12H10F2N2O3
- Average molar mass
- 268.22 g/mol
- Monoisotopic mass
- 268.06594862
Overview
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.
Names & identifiers
- Preferred name
- Zardaverine
- IUPAC
- 3-[4-(difluoromethoxy)-3-methoxyphenyl]-1H-pyridazin-6-one
- English name
- ZARDAVERINE
- Molecular formula
- C12H10F2N2O3
- Molecular weight
- 268.22
Names & synonyms
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
Show more names
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
Database identifiers
- CAS
101975-10-4- PubChem CID
- 5723
- DTXSID
DTXSID8042559- ChEMBL
CHEMBL313842- ChEBI
CHEBI:46548- UNII
- TQ358GWH6Y
- Nikkaji
- J326.154I
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 59.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 398
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- storage temp.
- Store at RT
- solubility
- 100 mg/mL · DMSO : 100 mg/mL (372.83 mM; Need ultrasonic)
- form
- Off-white to yellow solid.
- pka
- 10.89 · 10.89±0.40(Predicted)
- color
- 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 DataBase Reference
- 101975 · 101975-10-4
- FDA UNII
- 358 GWH6Y · TQ358GWH6Y
- UNSPSC Code
- 12352202 · 12352202
- NACRES
- 77 · NA.77
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- WGK Germany
- 3 · 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Pharmacology
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.
Applications
UsesZardaverine can selectively inhibitphosphodiesterase III (PDE III) from human platelets andphosphodiesterase IV (PDE IV) from human polymorphonuclear leucocytes (PMN).
UsesBronchodilator;Phosphodiesterase III inhibitor
Upstream & downstream products
Upstream raw materials
Suppliers40 total
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Additional notes
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.
Related reactions
1 records
Compound notes
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