NAV

PF-04995274

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
3D
Similar Structures
Weight
Average: 432.517
Monoisotopic: 432.226036758
Chemical Formula
C23H32N2O6
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
PubChem Compound
53354764
PubChem Substance
347828879
ChemSpider
28667465
BindingDB
50398598
ChEMBL
CHEMBL2152922
ZINC
ZINC000095577747

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedNot AvailableHealthy Volunteers (HV)2
1CompletedBasic ScienceHealthy Volunteers (HV)1
1CompletedBasic ScienceMajor depressive disorder, recurrent episode / Unipolar Depression1
1CompletedBasic ScienceUnipolar Depression1
1CompletedOtherHealthy 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 Solubility0.205 mg/mLALOGPS
logP2.04ALOGPS
logP1.22Chemaxon
logS-3.3ALOGPS
pKa (Strongest Acidic)14.26Chemaxon
pKa (Strongest Basic)9.59Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area86.42 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity115.6 m3·mol-1Chemaxon
Polarizability46.2 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
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/MSsplash10-03dj-0009200000-b7fc397d2616d11f7878
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0089-0497800000-f67707ed9fff35edb0eb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0029300000-c87e40f5b99bbe2977db
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0219300000-64ff9b7b8cf3f9746caf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9747700000-bf551ff5b6caa97ac5cb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0lzd-4269300000-00bba43162ad7dd56a6b
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]-209.75368
predicted
DeepCCS 1.0 (2019)
[M+H]+212.11168
predicted
DeepCCS 1.0 (2019)
[M+Na]+218.99574
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:34 / Updated at June 12, 2020 16:53