PF-03654746
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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-03654746
- DrugBank Accession Number
- DB12201
- Background
PF-03654746 has been investigated for the treatment of Narcolepsy, Schizophrenia, Tourette's Syndrome, and Excessive Daytime Sleepiness.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 322.4
Monoisotopic: 322.185669727 - Chemical Formula
- C18H24F2N2O
- Synonyms
- Not Available
- External IDs
- PF 03654746
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
- G3QE979K1X
- CAS number
- 935840-31-6
- InChI Key
- SXMBKHYDZOCBMT-PPUGGXLSSA-N
- InChI
- InChI=1S/C18H24F2N2O/c1-2-21-17(23)14-10-18(20,11-14)15-6-5-13(16(19)9-15)12-22-7-3-4-8-22/h5-6,9,14H,2-4,7-8,10-12H2,1H3,(H,21,23)/t14-,18-
- IUPAC Name
- (1r,3r)-N-ethyl-3-fluoro-3-{3-fluoro-4-[(pyrrolidin-1-yl)methyl]phenyl}cyclobutane-1-carboxamide
- SMILES
- CCNC(=O)[C@H]1C[C@](F)(C1)C1=CC(F)=C(CN2CCCC2)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 16119086
- PubChem Substance
- 347828486
- ChemSpider
- 25069700
- BindingDB
- 50401003
- ChEMBL
- CHEMBL2151197
- ZINC
- ZINC000100001877
- PDBe Ligand
- 1IB
- Wikipedia
- PF-03654746
- PDB Entries
- 7f61
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Allergic Rhinitis (AR) 1 2 Completed Treatment Attention Deficit Hyperactivity Disorder (ADHD) 1 2 Completed Treatment Excessive Daytime Sleepiness / Narcolepsy 1 2 Withdrawn Treatment Gilles de la Tourette's Syndrome 1 1 Completed Other 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 0.0436 mg/mL ALOGPS logP 2.97 ALOGPS logP 2.42 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 15.08 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 5 Chemaxon Refractivity 86.89 m3·mol-1 Chemaxon Polarizability 33.95 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 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 splash10-00di-0089000000-a9e1349ce6189837fb66 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0fk9-1019000000-4a0a672c6484b0b7fe8a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-4059000000-5cf71aa32e29d55a12e2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00ai-0094000000-00e0b7340083c36b0dbc Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-9864000000-f056bf248125e61a319b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00dm-3192000000-cfb76f4f7f4cfef6d39b 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]- 178.81674 predictedDeepCCS 1.0 (2019) [M+H]+ 181.17476 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.11784 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:36 / Updated at June 12, 2020 16:53