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

Identification

Name
6-(4-chloro-2-fluoro-3-phenoxybenzyl)pyridazin-3(2H)-one
Accession Number
DB08379
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 330.741
Monoisotopic: 330.05713355
Chemical Formula
C17H12ClFN2O2
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot AvailableHIV-1
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
24875319
PubChem Substance
99444850
ChemSpider
24698665
ChEMBL
CHEMBL479032
HET
PDZ
PDB Entries
3di6

Clinical Trials

Clinical Trials
Not Available

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)-2.7ChemAxon
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Diphenylether / Diaryl ether / Phenol ether / Phenoxy compound / Halobenzene / Fluorobenzene / Pyridazinone / Chlorobenzene / Pyridazine / Aryl chloride
show 18 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
HIV-1
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. [PubMed:10592235]

Drug created on September 15, 2010 15:31 / Updated on November 09, 2017 04:32