Identification
- Generic Name
- Zardaverine
- DrugBank Accession Number
- DB02918
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Zardaverine (DB02918)
- Weight
- Average: 268.2162
Monoisotopic: 268.065948606 - Chemical Formula
- C12H10F2N2O3
- Synonyms
- 6-(4-(Difluoromethoxy)-3-methoxyphenyl)-3(2H)-pyridazinone
- zardaverina
- Zardaverine
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UcAMP-specific 3',5'-cyclic phosphodiesterase 4D Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazines
- Sub Class
- Pyridazines and derivatives
- Direct Parent
- Phenylpyridazines
- Alternative Parents
- Phenoxy compounds / Methoxybenzenes / Anisoles / Pyridazinones / Alkyl aryl ethers / Heteroaromatic compounds / Lactams / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds show 4 more
- Substituents
- Alkyl aryl ether / Alkyl fluoride / Alkyl halide / Anisole / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Ether / Heteroaromatic compound / Hydrocarbon derivative show 15 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- organofluorine compound, pyridazinone (CHEBI:46548)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- TQ358GWH6Y
- CAS number
- 101975-10-4
- InChI Key
- HJMQDJPMQIHLPB-UHFFFAOYSA-N
- InChI
- 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)
- IUPAC Name
- 6-[4-(difluoromethoxy)-3-methoxyphenyl]-2,3-dihydropyridazin-3-one
- SMILES
- COC1=CC(=CC=C1OC(F)F)C1=NNC(=O)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5723
- PubChem Substance
- 46506162
- ChemSpider
- 5521
- BindingDB
- 14769
- ChEBI
- 46548
- ChEMBL
- CHEMBL313842
- ZINC
- ZINC000009230249
- PDBe Ligand
- ZAR
- Wikipedia
- Zardaverine
- PDB Entries
- 1mkd / 1xor
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0993 mg/mL ALOGPS logP 2.33 ALOGPS logP 1.97 ChemAxon logS -3.4 ALOGPS pKa (Strongest Acidic) 10.34 ChemAxon pKa (Strongest Basic) -1.7 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 59.92 Å2 ChemAxon Rotatable Bond Count 4 ChemAxon Refractivity 63.64 m3·mol-1 ChemAxon Polarizability 23.92 Å3 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9796 Caco-2 permeable + 0.5424 P-glycoprotein substrate Non-substrate 0.7353 P-glycoprotein inhibitor I Non-inhibitor 0.673 P-glycoprotein inhibitor II Non-inhibitor 0.8764 Renal organic cation transporter Non-inhibitor 0.9065 CYP450 2C9 substrate Non-substrate 0.8274 CYP450 2D6 substrate Non-substrate 0.8021 CYP450 3A4 substrate Substrate 0.5486 CYP450 1A2 substrate Inhibitor 0.9106 CYP450 2C9 inhibitor Inhibitor 0.8949 CYP450 2D6 inhibitor Non-inhibitor 0.9231 CYP450 2C19 inhibitor Non-inhibitor 0.9026 CYP450 3A4 inhibitor Non-inhibitor 0.8308 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5692 Ames test Non AMES toxic 0.5324 Carcinogenicity Non-carcinogens 0.882 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.2780 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9918 hERG inhibition (predictor II) Non-inhibitor 0.7595
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available LC-MS/MS Spectrum - LC-ESI-qTof , Positive LC-MS/MS Not Available MS/MS Spectrum - , positive LC-MS/MS splash10-014i-0290000000-01c5f7ed8ab4ffb0bde7 MS/MS Spectrum - , positive LC-MS/MS splash10-0wmr-2930000000-7e8d3a186a7de320cea5
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquitin protein ligase binding
- Specific Function
- Hydrolyzes the second messenger cAMP, which is a key regulator of many important physiological processes.
- Gene Name
- PDE4D
- Uniprot ID
- Q08499
- Uniprot Name
- cAMP-specific 3',5'-cyclic phosphodiesterase 4D
- Molecular Weight
- 91114.1 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at February 21, 2021 18:51