Cetiedil

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

Identification

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Name
Cetiedil
Accession Number
DB13753
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
621RT200TO
CAS number
14176-10-4
Weight
Average: 349.53
Monoisotopic: 349.207550416
Chemical Formula
C20H31NO2S
InChI Key
MMNICIJVQJJHHF-UHFFFAOYSA-N
InChI
InChI=1S/C20H31NO2S/c22-20(23-14-13-21-11-6-1-2-7-12-21)19(18-10-15-24-16-18)17-8-4-3-5-9-17/h10,15-17,19H,1-9,11-14H2
IUPAC Name
2-(azepan-1-yl)ethyl 2-cyclohexyl-2-(thiophen-3-yl)acetate
SMILES
O=C(OCCN1CCCCCC1)C(C1CCCCC1)C1=CSC=C1

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteraction
Patent BlueThe therapeutic efficacy of Cetiedil can be decreased when used in combination with Patent Blue.
Additional Data Available
  • Extended Description
    Extended Description

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  • Severity
    Severity

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  • Evidence Level
    Evidence Level

    A rating for the strength of the evidence supporting each drug interaction.

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  • Action
    Action

    An effect category for each drug interaction. Know how this interaction affects the subject drug.

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Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C13786
ChemSpider
59759
ChEBI
34619
ChEMBL
CHEMBL419380
Wikipedia
Cetiedil
ATC Codes
C04AX26 — Cetiedil

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.00741 mg/mLALOGPS
logP5.44ALOGPS
logP5ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)8.73ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.54 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity99.73 m3·mol-1ChemAxon
Polarizability40.42 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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as azepanes. These are organic compounds containing a saturated seven member heterocycle, with one nitrogen atom.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azepanes
Sub Class
Not Available
Direct Parent
Azepanes
Alternative Parents
Thiophenes / Heteroaromatic compounds / Trialkylamines / Carboxylic acid esters / Amino acids and derivatives / Monocarboxylic acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
show 1 more
Substituents
Azepane / Thiophene / Heteroaromatic compound / Amino acid or derivatives / Carboxylic acid ester / Tertiary amine / Tertiary aliphatic amine / Carboxylic acid derivative / Monocarboxylic acid or derivatives / Azacycle
show 10 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
azepanes (CHEBI:34619)

Drug created on June 23, 2017 14:47 / Updated on May 01, 2019 13:13