PF-03654764
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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-03654764
- DrugBank Accession Number
- DB12360
- Background
PF-03654764 has been used in trials studying the basic science and treatment of Allergic Rhinitis.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 350.454
Monoisotopic: 350.216969856 - Chemical Formula
- C20H28F2N2O
- 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 phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenylmethylamines
- Direct Parent
- Phenylmethylamines
- Alternative Parents
- Benzylamines / Fluorobenzenes / Aralkylamines / N-alkylpyrrolidines / Aryl fluorides / Trialkylamines / Secondary carboxylic acid amides / Amino acids and derivatives / Azacyclic compounds / Organofluorides show 4 more
- Substituents
- Alkyl fluoride / Alkyl halide / Amine / Amino acid or derivatives / Aralkylamine / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzylamine show 20 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- FPI2G03BJ1
- CAS number
- 935840-35-0
- InChI Key
- DJRDLCHHQYHQQK-UKIBZPOASA-N
- InChI
- InChI=1S/C20H28F2N2O/c1-14(2)12-23-19(25)16-10-20(22,11-16)17-6-5-15(18(21)9-17)13-24-7-3-4-8-24/h5-6,9,14,16H,3-4,7-8,10-13H2,1-2H3,(H,23,25)/t16-,20-
- IUPAC Name
- (1r,3r)-3-fluoro-3-{3-fluoro-4-[(pyrrolidin-1-yl)methyl]phenyl}-N-(2-methylpropyl)cyclobutane-1-carboxamide
- SMILES
- CC(C)CNC(=O)[C@H]1C[C@](F)(C1)C1=CC(F)=C(CN2CCCC2)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 16119082
- PubChem Substance
- 347828613
- ChemSpider
- 28646605
- BindingDB
- 50401002
- ChEMBL
- CHEMBL2206292
- ZINC
- ZINC000101589629
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Allergic Rhinitis (AR) 1 1 Completed Basic Science Healthy Volunteers (HV) 1 1 Terminated 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 0.00908 mg/mL ALOGPS logP 3.75 ALOGPS logP 3.3 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 15.23 Chemaxon pKa (Strongest Basic) 8.15 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 32.34 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 95.89 m3·mol-1 Chemaxon Polarizability 37.33 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule Yes 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 splash10-0udi-0039000000-60c0e4873df42f5d50e6 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-002b-1009000000-93fe9c62295264de7728 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-3019000000-af28c72b869881b9e9b5 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-003r-1092000000-1e91c2c3a747b4cb5566 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0h5g-2297000000-3cfae339b548bcebd411 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0pb9-9643000000-ec2e17fa9ffd53cab3c9 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]- 188.73828 predictedDeepCCS 1.0 (2019) [M+H]+ 191.09627 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.1316 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 22:05 / Updated at June 12, 2020 16:53