NAV

PF-04418948

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

Identification

Generic Name
PF-04418948
DrugBank Accession Number
DB12024
Background

Pf 04418948 is under investigation in clinical trial NCT01002963 (A Study To Investigate The Safety And Toleration Of A Single Dose Of PF-04418948 In Healthy Volunteers).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 409.413
Monoisotopic: 409.132550911
Chemical Formula
C23H20FNO5
Synonyms
Not Available
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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 naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Not Available
Direct Parent
Naphthalenes
Alternative Parents
4-halobenzoic acids and derivatives / Benzamides / Anisoles / Benzoyl derivatives / Alkyl aryl ethers / Azetidinecarboxylic acids / Fluorobenzenes / Aryl fluorides / Tertiary carboxylic acid amides / Monocarboxylic acids and derivatives
show 7 more
Substituents
4-halobenzoic acid or derivatives / Alkyl aryl ether / Anisole / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azetidine / Azetidinecarboxylic acid / Benzamide
show 24 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
I7Z38E70VF
CAS number
1078166-57-0
InChI Key
LWJGMYMNSNVCEM-UHFFFAOYSA-N
InChI
InChI=1S/C23H20FNO5/c1-29-19-8-4-17-11-20(9-5-16(17)10-19)30-14-23(22(27)28)12-25(13-23)21(26)15-2-6-18(24)7-3-15/h2-11H,12-14H2,1H3,(H,27,28)
IUPAC Name
1-(4-fluorobenzoyl)-3-{[(6-methoxynaphthalen-2-yl)oxy]methyl}azetidine-3-carboxylic acid
SMILES
COC1=CC=C2C=C(OCC3(CN(C3)C(=O)C3=CC=C(F)C=C3)C(O)=O)C=CC2=C1

References

General References
Not Available
PubChem Compound
25114442
PubChem Substance
347828339
ChemSpider
29341625
ChEMBL
CHEMBL3286797
ZINC
ZINC000095644391

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedBasic ScienceHealthy Volunteers (HV)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 Solubility0.00455 mg/mLALOGPS
logP3.42ALOGPS
logP3.35Chemaxon
logS-5ALOGPS
pKa (Strongest Acidic)3.91Chemaxon
pKa (Strongest Basic)-1.1Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area76.07 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity107.47 m3·mol-1Chemaxon
Polarizability42.09 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00di-0911000000-527dfe0e504bcdeccf15
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0541900000-ebda35a6025443b7a274
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0050900000-857a02649eb419df6933
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-007o-0869000000-74fcefa2368305b42331
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03k9-0956400000-5a30fa2f6b160f116537
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f92-2923000000-26680c250d5270a2a9f4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-08ml-0950000000-cfe261fbc059b4da591b
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]-193.42683
predicted
DeepCCS 1.0 (2019)
[M+H]+195.78484
predicted
DeepCCS 1.0 (2019)
[M+Na]+201.87798
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:11 / Updated at June 12, 2020 16:53