N-[4-(AMINOSULFONYL)PHENYL]-2-MERCAPTOBENZAMIDE
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Identification
- Generic Name
- N-[4-(AMINOSULFONYL)PHENYL]-2-MERCAPTOBENZAMIDE
- DrugBank Accession Number
- DB07476
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 308.376
Monoisotopic: 308.02893364 - Chemical Formula
- C13H12N2O3S2
- 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 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
- O-sulfanylbenzoic acids and derivatives / Benzenesulfonamides / Benzenesulfonyl compounds / Benzamides / Thiophenols / Benzoyl derivatives / Organosulfonamides / Aminosulfonyl compounds / Secondary carboxylic acid amides / Thiols show 5 more
- Substituents
- Aminosulfonyl compound / Aromatic homomonocyclic compound / Arylthiol / Benzamide / Benzanilide / Benzenesulfonamide / Benzenesulfonyl group / Benzoic acid or derivatives / Benzoyl / Carboxamide group show 16 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MRLVIVXGUGNENL-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H12N2O3S2/c14-20(17,18)10-7-5-9(6-8-10)15-13(16)11-3-1-2-4-12(11)19/h1-8,19H,(H,15,16)(H2,14,17,18)
- IUPAC Name
- N-(4-sulfamoylphenyl)-2-sulfanylbenzamide
- SMILES
- NS(=O)(=O)C1=CC=C(NC(=O)C2=CC=CC=C2S)C=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 2hd6
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 0.0191 mg/mL ALOGPS logP 2.17 ALOGPS logP 1.76 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 5.35 Chemaxon pKa (Strongest Basic) -4.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 89.26 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 81.76 m3·mol-1 Chemaxon Polarizability 29.27 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 + 0.9672 Blood Brain Barrier + 0.9448 Caco-2 permeable - 0.5091 P-glycoprotein substrate Non-substrate 0.8802 P-glycoprotein inhibitor I Non-inhibitor 0.9377 P-glycoprotein inhibitor II Non-inhibitor 0.8783 Renal organic cation transporter Non-inhibitor 0.9256 CYP450 2C9 substrate Non-substrate 0.6604 CYP450 2D6 substrate Non-substrate 0.8605 CYP450 3A4 substrate Non-substrate 0.7467 CYP450 1A2 substrate Non-inhibitor 0.874 CYP450 2C9 inhibitor Non-inhibitor 0.6637 CYP450 2D6 inhibitor Non-inhibitor 0.9391 CYP450 2C19 inhibitor Non-inhibitor 0.7349 CYP450 3A4 inhibitor Non-inhibitor 0.8422 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5168 Ames test Non AMES toxic 0.7481 Carcinogenicity Non-carcinogens 0.8638 Biodegradation Not ready biodegradable 0.9815 Rat acute toxicity 1.9076 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9938 hERG inhibition (predictor II) Non-inhibitor 0.9006
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 21:22 / Updated at June 12, 2020 16:52