Ataciguat
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Ataciguat
- DrugBank Accession Number
- DB12805
- Background
Ataciguat has been investigated for the basic science of Aortic Valve Stenosis.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 576.48
Monoisotopic: 574.9813043 - Chemical Formula
- C21H19Cl2N3O6S3
- Synonyms
- Ataciguat
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- Chemical TaxonomyProvided by Classyfire
- 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
- 2,5-disubstituted thiophene / 3-halobenzoic acid or derivatives / Aminosulfonyl compound / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzamide / Benzanilide / Benzenesulfonamide show 33 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- QP166M390Q
- CAS number
- 254877-67-3
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 213037
- PubChem Substance
- 347828980
- ChemSpider
- 184731
- ChEMBL
- CHEMBL2107729
- ZINC
- ZINC000003612878
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Intermittent Claudication 1 2 Completed Treatment Pain 1 2 Completed Treatment Valve Stenoses, Aortic 1 1 Completed Basic Science Valve Stenoses, Aortic 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
Property Value Source Water Solubility 0.00263 mg/mL ALOGPS logP 3.43 ALOGPS logP 3.71 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 5.84 Chemaxon pKa (Strongest Basic) -3.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 121.88 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 134.48 m3·mol-1 Chemaxon Polarizability 55.43 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 213.70366 predictedDeepCCS 1.0 (2019) [M+H]+ 216.0992 predictedDeepCCS 1.0 (2019) [M+Na]+ 222.01175 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 00:22 / Updated at February 21, 2021 18:53