This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- PF-04995274
- DrugBank Accession Number
- DB12675
- Background
Pf 04995274 is under investigation in clinical trial NCT01193062 (Study In Healthy Subjects To Evaluate The Changes In The Protein sAPP-Alpha In Cerebrospinal Fluid Following A Single Oral Dose Of PF-04995274).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for PF-04995274 (DB12675)
- Weight
- Average: 432.517
Monoisotopic: 432.226036758 - Chemical Formula
- C23H32N2O6
- 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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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.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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as benzisoxazoles. These are aromatic compounds containing a benzene ring fused to an isoxazole ring. Isoxazole is five-membered ring with three carbon atoms, and an oxygen atom next to a nitrogen atom.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzisoxazoles
- Sub Class
- Not Available
- Direct Parent
- Benzisoxazoles
- Alternative Parents
- Phenol ethers / Alkyl aryl ethers / Piperidines / Oxanes / Tertiary alcohols / Oxolanes / Isoxazoles / Heteroaromatic compounds / Trialkylamines / 1,2-aminoalcohols show 4 more
- Substituents
- 1,2-aminoalcohol / Alcohol / Alkyl aryl ether / Amine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzisoxazole / Dialkyl ether show 16 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- XI179PG9LV
- CAS number
- 1331782-27-4
- InChI Key
- WLLOFQROROXOMO-GOSISDBHSA-N
- InChI
- InChI=1S/C23H32N2O6/c26-23(7-12-27-13-8-23)16-25-9-4-17(5-10-25)14-29-22-21-19(30-18-6-11-28-15-18)2-1-3-20(21)31-24-22/h1-3,17-18,26H,4-16H2/t18-/m1/s1
- IUPAC Name
- 4-({4-[({4-[(3R)-oxolan-3-yloxy]-1,2-benzoxazol-3-yl}oxy)methyl]piperidin-1-yl}methyl)oxan-4-ol
- SMILES
- OC1(CN2CCC(COC3=NOC4=CC=CC(O[C@@H]5CCOC5)=C34)CC2)CCOCC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 53354764
- PubChem Substance
- 347828879
- ChemSpider
- 28667465
- BindingDB
- 50398598
- ChEMBL
- CHEMBL2152922
- ZINC
- ZINC000095577747
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Not Available Healthy Subjects (HS) 2 1 Completed Basic Science Healthy Subjects (HS) 1 1 Completed Basic Science Major depressive disorder, recurrent episode / Unipolar Depression 1 1 Completed Basic Science Unipolar Depression 1 1 Completed Other Healthy Subjects (HS) 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 0.205 mg/mL ALOGPS logP 2.04 ALOGPS logP 1.22 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 14.26 Chemaxon pKa (Strongest Basic) 9.59 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 86.42 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 115.6 m3·mol-1 Chemaxon Polarizability 46.2 Å3 Chemaxon Number of Rings 5 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 MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at October 20, 2016 23:34 / Updated at June 12, 2020 16:53