Fedrilate

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Fedrilate
DrugBank Accession Number
DB13825
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 347.455
Monoisotopic: 347.209658418
Chemical Formula
C20H29NO4
Synonyms
  • Fedrilate

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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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

ATC Codes
R05DB14 — Fedrilate
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Oxazinanes
Sub Class
Morpholines
Direct Parent
Morpholines
Alternative Parents
Oxanes / Benzene and substituted derivatives / Trialkylamines / Carboxylic acid esters / Amino acids and derivatives / Oxacyclic compounds / Monocarboxylic acids and derivatives / Dialkyl ethers / Azacyclic compounds / Organopnictogen compounds
show 3 more
Substituents
Amine / Amino acid or derivatives / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Dialkyl ether / Ether
show 14 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
NT86R8M7J5
CAS number
23271-74-1
InChI Key
RDEOYUSTRWNWLX-UHFFFAOYSA-N
InChI
InChI=1S/C20H29NO4/c1-17(7-10-21-11-15-24-16-12-21)25-19(22)20(8-13-23-14-9-20)18-5-3-2-4-6-18/h2-6,17H,7-16H2,1H3
IUPAC Name
4-(morpholin-4-yl)butan-2-yl 4-phenyloxane-4-carboxylate
SMILES
CC(CCN1CCOCC1)OC(=O)C1(CCOCC1)C1=CC=CC=C1

References

General References
Not Available
ChemSpider
29485
RxNav
235961
ChEBI
135468
ChEMBL
CHEMBL2104591
Wikipedia
Fedrilate

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.237 mg/mLALOGPS
logP2.49ALOGPS
logP2.31Chemaxon
logS-3.2ALOGPS
pKa (Strongest Basic)7.36Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area48 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity97.14 m3·mol-1Chemaxon
Polarizability38.23 Å3Chemaxon
Number of Rings3Chemaxon
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/MSsplash10-0002-0019000000-5e7ed20ca76d8c433bb1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0209000000-1d9a8b4cade067765ac1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ikd-0924000000-6d1d04c61ea1f9de7d28
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000w-3957000000-0c639fedee9916242685
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uec-2935000000-bfd8a5ecf496852cbfbf
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03yl-7945000000-5d7704d64170429767c7
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]-177.49638
predicted
DeepCCS 1.0 (2019)
[M+H]+179.85437
predicted
DeepCCS 1.0 (2019)
[M+Na]+185.94753
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:49 / Updated at February 21, 2021 18:54