6-(4-Difluoromethoxy-3-Methoxy-Phenyl)-2h-Pyridazin-3-One

Identification

Name
6-(4-Difluoromethoxy-3-Methoxy-Phenyl)-2h-Pyridazin-3-One
Accession Number
DB02918  (EXPT03284)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
TQ358GWH6Y
CAS number
Not Available
Weight
Average: 268.2162
Monoisotopic: 268.065948606
Chemical Formula
C12H10F2N2O3
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=C(OC(F)F)C=CC(=C1)C1=NNC(=O)C=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UcAMP-specific 3',5'-cyclic phosphodiesterase 4DNot AvailableHuman
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
5723
PubChem Substance
46506162
ChemSpider
5521
BindingDB
14769
ChEBI
46548
ChEMBL
CHEMBL313842
HET
ZAR
PDB Entries
1mkd / 1xor

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 Solubility0.0993 mg/mLALOGPS
logP2.33ALOGPS
logP1.97ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)10.34ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area59.92 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity63.64 m3·mol-1ChemAxon
Polarizability23.95 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9796
Caco-2 permeable+0.5424
P-glycoprotein substrateNon-substrate0.7353
P-glycoprotein inhibitor INon-inhibitor0.673
P-glycoprotein inhibitor IINon-inhibitor0.8764
Renal organic cation transporterNon-inhibitor0.9065
CYP450 2C9 substrateNon-substrate0.8274
CYP450 2D6 substrateNon-substrate0.8021
CYP450 3A4 substrateSubstrate0.5486
CYP450 1A2 substrateInhibitor0.9106
CYP450 2C9 inhibitorInhibitor0.8949
CYP450 2D6 inhibitorNon-inhibitor0.9231
CYP450 2C19 inhibitorNon-inhibitor0.9026
CYP450 3A4 inhibitorNon-inhibitor0.8308
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5692
Ames testNon AMES toxic0.5324
CarcinogenicityNon-carcinogens0.882
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.2780 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9918
hERG inhibition (predictor II)Non-inhibitor0.7595
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 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
LC-MS/MS Spectrum - LC-ESI-qTof , PositiveLC-MS/MSNot Available
MS/MS Spectrum - , positiveLC-MS/MSsplash10-014i-0290000000-01c5f7ed8ab4ffb0bde7
MS/MS Spectrum - , positiveLC-MS/MSsplash10-0wmr-2930000000-7e8d3a186a7de320cea5

Taxonomy

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
Phenylpyridazine / Anisole / Phenol ether / Methoxybenzene / Phenoxy compound / Alkyl aryl ether / Pyridazinone / Monocyclic benzene moiety / Benzenoid / Heteroaromatic compound
show 15 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
organofluorine compound, pyridazinone (CHEBI:46548)

Targets

Kind
Protein
Organism
Human
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
  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 June 13, 2005 07:24 / Updated on December 01, 2017 15:05