NAV

PF-4191834

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

Identification

Generic Name
PF-4191834
DrugBank Accession Number
DB11645
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 393.51
Monoisotopic: 393.151098167
Chemical Formula
C22H23N3O2S
Synonyms
Not Available
External IDs
  • PF-04191834
  • PF-4191834
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

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
Chemical TaxonomyProvided by Classyfire
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
Aromatic heteromonocyclic compound / Aryl thioether / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Dialkyl ether / Diarylthioether / Ether
show 17 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
YX55DXP4T1
CAS number
1029317-21-2
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

References

General References
Not Available
PubChem Compound
24986635
PubChem Substance
347828017
ChemSpider
25069695

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAsthma1
2TerminatedTreatmentOsteoarthritis of the Knee1
1WithdrawnBasic ScienceHealthy Volunteers (HV)1
Not AvailableCompletedNot AvailableAsthma1

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/MSsplash10-0007-1009000000-a326d4f982cada4f6ebd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-2009000000-f310a93504c2e50ffa7d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0007-2119000000-8cb5529251c1b2565f7b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ufr-0009000000-711235b9a3e184d45a83
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000f-7259000000-594e22d75abbff99213c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0729000000-1ccda5c803bec21b3535
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]-216.3768743
predicted
DarkChem Lite v0.1.0
[M-H]-187.08023
predicted
DeepCCS 1.0 (2019)
[M+H]+216.4245743
predicted
DarkChem Lite v0.1.0
[M+H]+189.43825
predicted
DeepCCS 1.0 (2019)
[M+Na]+215.9383743
predicted
DarkChem Lite v0.1.0
[M+Na]+196.23463
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:35 / Updated at June 12, 2020 16:53