NAV

PF-03654764

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
Similar Structures
Weight
Average: 350.454
Monoisotopic: 350.216969856
Chemical Formula
C20H28F2N2O
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 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
PubChem Compound
16119082
PubChem Substance
347828613
ChemSpider
28646605
BindingDB
50401002
ChEMBL
CHEMBL2206292
ZINC
ZINC000101589629

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAllergic Rhinitis (AR)1
1CompletedBasic ScienceHealthy Volunteers (HV)1
1TerminatedBasic 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 Solubility0.00908 mg/mLALOGPS
logP3.75ALOGPS
logP3.3Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)15.23Chemaxon
pKa (Strongest Basic)8.15Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area32.34 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity95.89 m3·mol-1Chemaxon
Polarizability37.33 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0039000000-60c0e4873df42f5d50e6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002b-1009000000-93fe9c62295264de7728
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-3019000000-af28c72b869881b9e9b5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-003r-1092000000-1e91c2c3a747b4cb5566
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0h5g-2297000000-3cfae339b548bcebd411
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pb9-9643000000-ec2e17fa9ffd53cab3c9
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]-188.73828
predicted
DeepCCS 1.0 (2019)
[M+H]+191.09627
predicted
DeepCCS 1.0 (2019)
[M+Na]+198.1316
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:05 / Updated at June 12, 2020 16:53