Identification
- Generic Name
- 5-{[(4-AMINO-3-CHLORO-5-FLUOROPHENYL)SULFONYL]AMINO}-1,3,4-THIADIAZOLE-2-SULFONAMIDE
- DrugBank Accession Number
- DB06891
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 5-{[(4-AMINO-3-CHLORO-5-FLUOROPHENYL)SULFONYL]AMINO}-1,3,4-THIADIAZOLE-2-SULFONAMIDE (DB06891)
- Weight
- Average: 387.819
Monoisotopic: 386.933271719 - Chemical Formula
- C8H7ClFN5O4S3
- 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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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 aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzenesulfonamides
- Direct Parent
- Aminobenzenesulfonamides
- Alternative Parents
- Thiadiazole sulfonamides / Benzenesulfonyl compounds / Aniline and substituted anilines / Chlorobenzenes / Fluorobenzenes / Organosulfonamides / Aryl chlorides / Aryl fluorides / Aminosulfonyl compounds / Heteroaromatic compounds show 7 more
- Substituents
- 1,3,4-thiadiazole-2-sulfonamide / Amine / Aminobenzenesulfonamide / Aminosulfonyl compound / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Aryl chloride / Aryl fluoride / Aryl halide / Azacycle show 23 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- organofluorine compound, sulfonamide, thiadiazoles, monochlorobenzenes (CHEBI:47065)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HOLJYLOVIHBQHO-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H7ClFN5O4S3/c9-4-1-3(2-5(10)6(4)11)22(18,19)15-7-13-14-8(20-7)21(12,16)17/h1-2H,11H2,(H,13,15)(H2,12,16,17)
- IUPAC Name
- 5-(4-amino-3-chloro-5-fluorobenzenesulfonamido)-1,3,4-thiadiazole-2-sulfonamide
- SMILES
- NC1=C(F)C=C(C=C1Cl)S(=O)(=O)NC1=NN=C(S1)S(N)(=O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11069133
- PubChem Substance
- 99443362
- ChemSpider
- 9244285
- BindingDB
- 11625
- ChEMBL
- CHEMBL71611
- ZINC
- ZINC000013520197
- PDBe Ligand
- 1CN
- PDB Entries
- 2hoc
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 0.218 mg/mL ALOGPS logP 1.04 ALOGPS logP 0.13 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 6.42 Chemaxon pKa (Strongest Basic) -0.23 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 158.13 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 79.05 m3·mol-1 Chemaxon Polarizability 31.34 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 + 0.9311 Blood Brain Barrier - 0.5777 Caco-2 permeable - 0.6512 P-glycoprotein substrate Non-substrate 0.8714 P-glycoprotein inhibitor I Non-inhibitor 0.9164 P-glycoprotein inhibitor II Non-inhibitor 0.9726 Renal organic cation transporter Non-inhibitor 0.9081 CYP450 2C9 substrate Non-substrate 0.8296 CYP450 2D6 substrate Non-substrate 0.8422 CYP450 3A4 substrate Non-substrate 0.7245 CYP450 1A2 substrate Non-inhibitor 0.7489 CYP450 2C9 inhibitor Non-inhibitor 0.7195 CYP450 2D6 inhibitor Non-inhibitor 0.9135 CYP450 2C19 inhibitor Non-inhibitor 0.7686 CYP450 3A4 inhibitor Non-inhibitor 0.8084 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7623 Ames test Non AMES toxic 0.7822 Carcinogenicity Non-carcinogens 0.7454 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.3392 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9501 hERG inhibition (predictor II) Non-inhibitor 0.9232
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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- 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 21:17 / Updated at June 12, 2020 16:52