PF-04457845
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- PF-04457845
- DrugBank Accession Number
- DB12012
- Background
PF-04457845 is under investigation in Fear Conditioning. PF-04457845 has been investigated for the treatment of Tourette Syndrome and Cannabis Dependence.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 455.441
Monoisotopic: 455.156909393 - Chemical Formula
- C23H20F3N5O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- 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 diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Ethers
- Direct Parent
- Diarylethers
- Alternative Parents
- Piperidinecarboxamides / Phenoxy compounds / Phenol ethers / Pyridines and derivatives / Pyridazines and derivatives / Imidolactams / Heteroaromatic compounds / Ureas / Azacyclic compounds / Organonitrogen compounds show 5 more
- Substituents
- 1-piperidinecarboxamide / Alkyl fluoride / Alkyl halide / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carbonyl group / Diaryl ether / Heteroaromatic compound / Hydrocarbon derivative show 15 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- H4C81M8YYW
- CAS number
- 1020315-31-4
- InChI Key
- BATCTBJIJJEPHM-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32)
- IUPAC Name
- N-(pyridazin-3-yl)-4-[(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methylidene]piperidine-1-carboxamide
- SMILES
- FC(F)(F)C1=CC=C(OC2=CC=CC(C=C3CCN(CC3)C(=O)NC3=CC=CN=N3)=C2)N=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24771824
- PubChem Substance
- 347828330
- ChemSpider
- 26390839
- BindingDB
- 50335377
- ChEMBL
- CHEMBL1651534
- ZINC
- ZINC000066111849
- Wikipedia
- PF-04457845
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Cannabis Dependence 1 2 Completed Treatment Cannabis Use Disorders 1 2 Completed Treatment Osteoarthritis of the Knee 1 2 Terminated Treatment Post Traumatic Stress Disorder (PTSD) 1 1 Completed Not Available Acute Pain / Chronic Pain 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 0.0186 mg/mL ALOGPS logP 3.77 ALOGPS logP 3.87 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 11.23 Chemaxon pKa (Strongest Basic) 1.38 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 80.24 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 120.02 m3·mol-1 Chemaxon Polarizability 43.22 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 No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0001900000-9e6586627a52a7280a19 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0f89-0006900000-3f6d5c2e5712ba4e14f0 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0bt9-0013900000-2019d7b8e998e2831c2f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03l0-1904200000-a21f23bafbbeb99ca7a6 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05r1-1319400000-4e6e02bba7cd7f091645 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9401100000-210323f9e903b069a478 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]- 199.42609 predictedDeepCCS 1.0 (2019) [M+H]+ 201.7841 predictedDeepCCS 1.0 (2019) [M+Na]+ 207.87724 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:11 / Updated at June 12, 2020 16:53