5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide
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Identification
- Generic Name
- 5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide
- DrugBank Accession Number
- DB07050
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 320.369
Monoisotopic: 319.970766834 - Chemical Formula
- C8H8N4O4S3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCarbonic anhydrase 2 Not Available Humans - 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.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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzenesulfonamides
- Direct Parent
- Benzenesulfonamides
- Alternative Parents
- Thiadiazole sulfonamides / Benzenesulfonyl compounds / Organosulfonamides / Heteroaromatic compounds / Aminosulfonyl compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1,3,4-thiadiazole-2-sulfonamide / Aminosulfonyl compound / Aromatic heteromonocyclic compound / Azacycle / Azole / Benzenesulfonamide / Benzenesulfonyl group / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- FC5AAH89R5
- CAS number
- Not Available
- InChI Key
- PWDGTQXZLNDOKS-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H8N4O4S3/c9-18(13,14)8-11-10-7(17-8)12-19(15,16)6-4-2-1-3-5-6/h1-5H,(H,10,12)(H2,9,13,14)
- IUPAC Name
- 5-benzenesulfonamido-1,3,4-thiadiazole-2-sulfonamide
- SMILES
- NS(=O)(=O)C1=NN=C(NS(=O)(=O)C2=CC=CC=C2)S1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 18794
- PubChem Substance
- 99443521
- ChemSpider
- 17747
- BindingDB
- 10886
- ChEMBL
- CHEMBL73962
- ZINC
- ZINC000004194731
- PDBe Ligand
- D8W
- PDB Entries
- 3d8w / 3dbu / 5tt8
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.438 mg/mL ALOGPS logP 0.26 ALOGPS logP 0.21 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 6.4 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 132.11 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 69.33 m3·mol-1 Chemaxon Polarizability 27.64 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8486 Blood Brain Barrier + 0.7832 Caco-2 permeable - 0.8071 P-glycoprotein substrate Non-substrate 0.8713 P-glycoprotein inhibitor I Non-inhibitor 0.9417 P-glycoprotein inhibitor II Non-inhibitor 0.9471 Renal organic cation transporter Non-inhibitor 0.9108 CYP450 2C9 substrate Non-substrate 0.8351 CYP450 2D6 substrate Non-substrate 0.9138 CYP450 3A4 substrate Non-substrate 0.7892 CYP450 1A2 substrate Non-inhibitor 0.844 CYP450 2C9 inhibitor Non-inhibitor 0.8788 CYP450 2D6 inhibitor Non-inhibitor 0.9452 CYP450 2C19 inhibitor Non-inhibitor 0.9159 CYP450 3A4 inhibitor Non-inhibitor 0.87 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9145 Ames test Non AMES toxic 0.8517 Carcinogenicity Non-carcinogens 0.8033 Biodegradation Not ready biodegradable 0.9874 Rat acute toxicity 1.9117 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9594 hERG inhibition (predictor II) Non-inhibitor 0.9275
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets

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1. DetailsCarbonic anhydrase 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion in...
- Gene Name
- CA2
- Uniprot ID
- P00918
- Uniprot Name
- Carbonic anhydrase 2
- Molecular Weight
- 29245.895 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:18 / Updated at June 12, 2020 16:52