Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 6-(4-chloro-2-fluoro-3-phenoxybenzyl)pyridazin-3(2H)-one
- DrugBank Accession Number
- DB08379
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 6-(4-chloro-2-fluoro-3-phenoxybenzyl)pyridazin-3(2H)-one (DB08379)
- Weight
- Average: 330.741
Monoisotopic: 330.05713355 - Chemical Formula
- C17H12ClFN2O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UGag-Pol polyprotein Not Available - 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. View sample adverse effects data in our new Data Library!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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Diphenylethers
- Direct Parent
- Diphenylethers
- Alternative Parents
- Diarylethers / Phenoxy compounds / Phenol ethers / Pyridazinones / Chlorobenzenes / Fluorobenzenes / Aryl chlorides / Aryl fluorides / Heteroaromatic compounds / Lactams show 7 more
- Substituents
- Aromatic heteromonocyclic compound / Aryl chloride / Aryl fluoride / Aryl halide / Azacycle / Chlorobenzene / Diaryl ether / Diphenylether / Ether / Fluorobenzene show 18 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- NOVPOXGMADEKPP-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H12ClFN2O2/c18-14-8-6-11(10-12-7-9-15(22)21-20-12)16(19)17(14)23-13-4-2-1-3-5-13/h1-9H,10H2,(H,21,22)
- IUPAC Name
- 6-[(4-chloro-2-fluoro-3-phenoxyphenyl)methyl]-2,3-dihydropyridazin-3-one
- SMILES
- FC1=C(CC2=NNC(=O)C=C2)C=CC(Cl)=C1OC1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24875319
- PubChem Substance
- 99444850
- ChemSpider
- 24698665
- ChEMBL
- CHEMBL479032
- ZINC
- ZINC000040404526
- PDBe Ligand
- PDZ
- PDB Entries
- 3di6
Clinical Trials
- Clinical Trials
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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 0.00289 mg/mL ALOGPS logP 3.92 ALOGPS logP 3.78 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 10.39 Chemaxon pKa (Strongest Basic) -2.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 50.69 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 86.42 m3·mol-1 Chemaxon Polarizability 31.18 Å3 Chemaxon Number of Rings 3 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 + 0.9957 Caco-2 permeable - 0.5202 P-glycoprotein substrate Non-substrate 0.7535 P-glycoprotein inhibitor I Non-inhibitor 0.7157 P-glycoprotein inhibitor II Non-inhibitor 0.971 Renal organic cation transporter Non-inhibitor 0.7581 CYP450 2C9 substrate Non-substrate 0.8526 CYP450 2D6 substrate Non-substrate 0.7854 CYP450 3A4 substrate Substrate 0.5641 CYP450 1A2 substrate Inhibitor 0.6123 CYP450 2C9 inhibitor Non-inhibitor 0.6466 CYP450 2D6 inhibitor Non-inhibitor 0.8611 CYP450 2C19 inhibitor Inhibitor 0.6922 CYP450 3A4 inhibitor Non-inhibitor 0.5835 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7895 Ames test Non AMES toxic 0.745 Carcinogenicity Non-carcinogens 0.8734 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.1865 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9302 hERG inhibition (predictor II) Non-inhibitor 0.8301
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0075-7292000000-d5a821efc658c419aadd Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0009000000-49b307127215b292f2ae Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-bb899e8334e99adb9b00 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0029000000-e3f6ae5e55bfcf6b21b4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004l-5059000000-e30435b1725fd3cee3ed Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000j-0190000000-1db1f1072dd0810ef53c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001l-9161000000-da3d50b0ac22c1771109 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 169.63118 predictedDeepCCS 1.0 (2019) [M+H]+ 171.98918 predictedDeepCCS 1.0 (2019) [M+Na]+ 178.75667 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Not Available
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
- Gene Name
- gag-pol
- Uniprot ID
- P04585
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 162041.05 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 September 15, 2010 21:31 / Updated at June 12, 2020 16:52