Acotiamide

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

Identification

Name
Acotiamide
Accession Number
DB12482
Type
Small Molecule
Groups
Investigational
Description

Acotiamide has been used in trials studying the treatment of Dyspepsia and Functional Dyspepsia.

Structure
Thumb
Synonyms
Not Available
Categories
UNII
D42OWK5383
CAS number
185106-16-5
Weight
Average: 450.55
Monoisotopic: 450.193691256
Chemical Formula
C21H30N4O5S
InChI Key
TWHZNAUBXFZMCA-UHFFFAOYSA-N
InChI
InChI=1S/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27)
IUPAC Name
N-{2-[bis(propan-2-yl)amino]ethyl}-2-(2-hydroxy-4,5-dimethoxybenzamido)-1,3-thiazole-4-carboxamide
SMILES
COC1=C(OC)C=C(C(=O)NC2=NC(=CS2)C(=O)NCCN(C(C)C)C(C)C)C(O)=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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C14127
PubChem Compound
5282338
PubChem Substance
347828720
ChemSpider
4445505
ChEBI
34523
ChEMBL
CHEMBL2107723
Wikipedia
Acotiamide

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedTreatmentFunctional Dyspepsia / Indigestion1
3CompletedTreatmentIndigestion1
Not AvailableCompletedOtherHealthy Volunteers1

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 Solubility0.0191 mg/mLALOGPS
logP3.12ALOGPS
logP1.62ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)8.24ChemAxon
pKa (Strongest Basic)9.62ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area113.02 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity121.14 m3·mol-1ChemAxon
Polarizability48.33 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Salicylamides
Alternative Parents
Methoxyphenols / Dimethoxybenzenes / 4-alkoxyphenols / Benzamides / Thiazolecarboxamides / Phenoxy compounds / 2-heteroaryl carboxamides / Benzoyl derivatives / Anisoles / 1-hydroxy-2-unsubstituted benzenoids
show 11 more
Substituents
Salicylamide / Dimethoxybenzene / O-dimethoxybenzene / Methoxyphenol / Benzamide / 4-alkoxyphenol / Anisole / Thiazolecarboxylic acid or derivatives / Benzoyl / Phenol ether
show 30 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
salicylamides (CHEBI:34523)

Drug created on October 20, 2016 16:33 / Updated on November 02, 2018 07:25