NAV

6-(4-chloro-2-fluoro-3-phenoxybenzyl)pyridazin-3(2H)-one

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
3D
Similar Structures
Weight
Average: 330.741
Monoisotopic: 330.05713355
Chemical Formula
C17H12ClFN2O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot 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
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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
PubChem Compound
24875319
PubChem Substance
99444850
ChemSpider
24698665
ChEMBL
CHEMBL479032
ZINC
ZINC000040404526
PDBe Ligand
PDZ
PDB Entries
3di6

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.00289 mg/mLALOGPS
logP3.92ALOGPS
logP3.78Chemaxon
logS-5.1ALOGPS
pKa (Strongest Acidic)10.39Chemaxon
pKa (Strongest Basic)-2.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area50.69 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity86.42 m3·mol-1Chemaxon
Polarizability31.18 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9957
Caco-2 permeable-0.5202
P-glycoprotein substrateNon-substrate0.7535
P-glycoprotein inhibitor INon-inhibitor0.7157
P-glycoprotein inhibitor IINon-inhibitor0.971
Renal organic cation transporterNon-inhibitor0.7581
CYP450 2C9 substrateNon-substrate0.8526
CYP450 2D6 substrateNon-substrate0.7854
CYP450 3A4 substrateSubstrate0.5641
CYP450 1A2 substrateInhibitor0.6123
CYP450 2C9 inhibitorNon-inhibitor0.6466
CYP450 2D6 inhibitorNon-inhibitor0.8611
CYP450 2C19 inhibitorInhibitor0.6922
CYP450 3A4 inhibitorNon-inhibitor0.5835
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7895
Ames testNon AMES toxic0.745
CarcinogenicityNon-carcinogens0.8734
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.1865 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9302
hERG inhibition (predictor II)Non-inhibitor0.8301
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0075-7292000000-d5a821efc658c419aadd
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0009000000-49b307127215b292f2ae
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-bb899e8334e99adb9b00
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0029000000-e3f6ae5e55bfcf6b21b4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004l-5059000000-e30435b1725fd3cee3ed
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000j-0190000000-1db1f1072dd0810ef53c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001l-9161000000-da3d50b0ac22c1771109
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-169.63118
predicted
DeepCCS 1.0 (2019)
[M+H]+171.98918
predicted
DeepCCS 1.0 (2019)
[M+Na]+178.75667
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Gag-Pol polyprotein
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
  1. 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