3-Mercuri-4-Aminobenzenesulfonamide
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Identification
- Generic Name
- 3-Mercuri-4-Aminobenzenesulfonamide
- DrugBank Accession Number
- DB04203
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 371.79
Monoisotopic: 372.993448772 - Chemical Formula
- C6H7HgN2O2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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 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
- Benzenesulfonyl compounds / Aniline and substituted anilines / Organosulfonamides / Metal aryls / Aryl mercury compounds / Aminosulfonyl compounds / Organic transition metal salts / Primary amines / Organopnictogen compounds / Organic oxides show 1 more
- Substituents
- Amine / Aminobenzenesulfonamide / Aminosulfonyl compound / Aniline or substituted anilines / Aromatic homomonocyclic compound / Aryl mercury compound / Benzenesulfonyl group / Hydrocarbon derivative / Metal aryl / Organic nitrogen compound show 15 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- sulfonamide, arylmercury compound (CHEBI:49484)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KGGLGSZFQPTPPT-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H7N2O2S.Hg/c7-5-1-3-6(4-2-5)11(8,9)10;/h1,3-4H,7H2,(H2,8,9,10);
- IUPAC Name
- (2-amino-5-sulfamoylphenyl)mercury
- SMILES
- NC1=CC=C(C=C1[Hg])S(N)(=O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 3ca2
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 5.75 mg/mL ALOGPS logP -0.5 ALOGPS logP -1.2 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 11.06 Chemaxon pKa (Strongest Basic) 2.49 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 86.18 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 42.33 m3·mol-1 Chemaxon Polarizability 18.11 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9886 Blood Brain Barrier + 0.9592 Caco-2 permeable + 0.5472 P-glycoprotein substrate Non-substrate 0.9218 P-glycoprotein inhibitor I Non-inhibitor 0.9537 P-glycoprotein inhibitor II Non-inhibitor 0.9392 Renal organic cation transporter Non-inhibitor 0.9234 CYP450 2C9 substrate Non-substrate 0.7978 CYP450 2D6 substrate Non-substrate 0.8858 CYP450 3A4 substrate Non-substrate 0.7546 CYP450 1A2 substrate Non-inhibitor 0.7895 CYP450 2C9 inhibitor Non-inhibitor 0.9143 CYP450 2D6 inhibitor Non-inhibitor 0.9445 CYP450 2C19 inhibitor Non-inhibitor 0.845 CYP450 3A4 inhibitor Non-inhibitor 0.8729 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.783 Ames test Non AMES toxic 0.8258 Carcinogenicity Non-carcinogens 0.8834 Biodegradation Not ready biodegradable 0.9878 Rat acute toxicity 1.6847 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9441 hERG inhibition (predictor II) Non-inhibitor 0.9341
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52