Ataciguat

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
Ataciguat
Accession Number
DB12805
Type
Small Molecule
Groups
Investigational
Description

Ataciguat has been investigated for the basic science of Aortic Valve Stenosis.

Structure
Thumb
Synonyms
Not Available
Categories
UNII
QP166M390Q
CAS number
254877-67-3
Weight
Average: 576.48
Monoisotopic: 574.9813043
Chemical Formula
C21H19Cl2N3O6S3
InChI Key
PQHLRGARXNPFCF-UHFFFAOYSA-N
InChI
InChI=1S/C21H19Cl2N3O6S3/c22-14-1-6-18(25-34(28,29)20-8-7-19(23)33-20)17(13-14)21(27)24-15-2-4-16(5-3-15)35(30,31)26-9-11-32-12-10-26/h1-8,13,25H,9-12H2,(H,24,27)
IUPAC Name
5-chloro-2-(5-chlorothiophene-2-sulfonamido)-N-[4-(morpholine-4-sulfonyl)phenyl]benzamide
SMILES
ClC1=CC=C(S1)S(=O)(=O)NC1=C(C=C(Cl)C=C1)C(=O)NC1=CC=C(C=C1)S(=O)(=O)N1CCOCC1

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
PubChem Compound
213037
PubChem Substance
347828980
ChemSpider
184731
ChEMBL
CHEMBL2107729

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedBasic ScienceAortic Valve Stenosis1
2CompletedTreatmentAortic Valve Stenosis1
2CompletedTreatmentIntermittent Claudication1
2CompletedTreatmentPain NOS1

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 Solubility0.00263 mg/mLALOGPS
logP3.43ALOGPS
logP3.71ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)5.84ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area121.88 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity134.48 m3·mol-1ChemAxon
Polarizability55.43 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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 benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Anilides
Direct Parent
Benzanilides
Alternative Parents
Sulfanilides / 3-halobenzoic acids and derivatives / Benzenesulfonamides / Benzamides / Benzenesulfonyl compounds / Benzoyl derivatives / 2,5-disubstituted thiophenes / Chlorobenzenes / Aryl chlorides / Organosulfonamides
show 13 more
Substituents
Benzanilide / 3-halobenzoic acid or derivatives / Halobenzoic acid or derivatives / Benzenesulfonamide / Sulfanilide / Benzamide / Benzenesulfonyl group / Benzoic acid or derivatives / Benzoyl / Chlorobenzene
show 33 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 18:22 / Updated on June 04, 2019 07:43