PF-4191834

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
PF-4191834
Accession Number
DB11645
Type
Small Molecule
Groups
Investigational
Description

PF-4191834 has been investigated for the basic science of Asthma.

Structure
Thumb
Synonyms
Not Available
External IDs
PF-04191834 / PF-4191834
Categories
UNII
YX55DXP4T1
CAS number
1029317-21-2
Weight
Average: 393.51
Monoisotopic: 393.151098167
Chemical Formula
C22H23N3O2S
InChI Key
DVNQWYLVSNPCJZ-UHFFFAOYSA-N
InChI
InChI=1S/C22H23N3O2S/c1-25-20(9-12-24-25)16-5-7-18(8-6-16)28-19-4-2-3-17(15-19)22(21(23)26)10-13-27-14-11-22/h2-9,12,15H,10-11,13-14H2,1H3,(H2,23,26)
IUPAC Name
4-(3-{[4-(1-methyl-1H-pyrazol-5-yl)phenyl]sulfanyl}phenyl)oxane-4-carboxamide
SMILES
CN1N=CC=C1C1=CC=C(SC2=CC=CC(=C2)C2(CCOCC2)C(N)=O)C=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
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
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
24986635
PubChem Substance
347828017
ChemSpider
25069695

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedNot AvailableAsthma Bronchial1
1WithdrawnBasic ScienceHealthy Volunteers1
2CompletedTreatmentAsthma Bronchial1
2TerminatedTreatmentKnee Osteoarthritis (Knee OA)1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00307 mg/mLALOGPS
logP3.74ALOGPS
logP3.26ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)15.93ChemAxon
pKa (Strongest Basic)2.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area70.14 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity124.41 m3·mol-1ChemAxon
Polarizability42.67 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

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

Taxonomy

Description
This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Pyrazoles
Direct Parent
Phenylpyrazoles
Alternative Parents
Diarylthioethers / Phenylacetamides / Thiophenol ethers / Oxanes / Heteroaromatic compounds / Primary carboxylic acid amides / Sulfenyl compounds / Oxacyclic compounds / Dialkyl ethers / Azacyclic compounds
show 4 more
Substituents
Phenylpyrazole / Diarylthioether / Phenylacetamide / Aryl thioether / Thiophenol ether / Monocyclic benzene moiety / Oxane / Benzenoid / Heteroaromatic compound / Carboxamide group
show 17 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 14:35 / Updated on November 02, 2018 07:13