PF-04418948
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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
- Weight
- Average: 409.413
Monoisotopic: 409.132550911 - Chemical Formula
- C23H20FNO5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 25114442
- PubChem Substance
- 347828339
- ChemSpider
- 29341625
- ChEMBL
- CHEMBL3286797
- ZINC
- ZINC000095644391
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Basic Science Healthy 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
Property Value Source Water Solubility 0.00455 mg/mL ALOGPS logP 3.42 ALOGPS logP 3.35 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 3.91 Chemaxon pKa (Strongest Basic) -1.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 76.07 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 107.47 m3·mol-1 Chemaxon Polarizability 42.09 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-0911000000-527dfe0e504bcdeccf15 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0541900000-ebda35a6025443b7a274 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0050900000-857a02649eb419df6933 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-007o-0869000000-74fcefa2368305b42331 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03k9-0956400000-5a30fa2f6b160f116537 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0f92-2923000000-26680c250d5270a2a9f4 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-08ml-0950000000-cfe261fbc059b4da591b Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 193.42683 predictedDeepCCS 1.0 (2019) [M+H]+ 195.78484 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.87798 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:11 / Updated at June 12, 2020 16:53