3-Mercuri-4-Aminobenzenesulfonamide

Identification

Name
3-Mercuri-4-Aminobenzenesulfonamide
Accession Number
DB04203  (EXPT00515)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 371.79
Monoisotopic: 372.993448772
Chemical Formula
C6H7HgN2O2S
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCarbonic anhydrase 2Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
193512
PubChem Substance
46506786
ChemSpider
167926
ChEBI
49484
HET
AMS
PDB Entries
3ca2

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility5.75 mg/mLALOGPS
logP-0.5ALOGPS
logP-1.2ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)11.06ChemAxon
pKa (Strongest Basic)2.49ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area86.18 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.33 m3·mol-1ChemAxon
Polarizability18.11 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9886
Blood Brain Barrier+0.9592
Caco-2 permeable+0.5472
P-glycoprotein substrateNon-substrate0.9218
P-glycoprotein inhibitor INon-inhibitor0.9537
P-glycoprotein inhibitor IINon-inhibitor0.9392
Renal organic cation transporterNon-inhibitor0.9234
CYP450 2C9 substrateNon-substrate0.7978
CYP450 2D6 substrateNon-substrate0.8858
CYP450 3A4 substrateNon-substrate0.7546
CYP450 1A2 substrateNon-inhibitor0.7895
CYP450 2C9 inhibitorNon-inhibitor0.9143
CYP450 2D6 inhibitorNon-inhibitor0.9445
CYP450 2C19 inhibitorNon-inhibitor0.845
CYP450 3A4 inhibitorNon-inhibitor0.8729
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.783
Ames testNon AMES toxic0.8258
CarcinogenicityNon-carcinogens0.8834
BiodegradationNot ready biodegradable0.9878
Rat acute toxicity1.6847 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9441
hERG inhibition (predictor II)Non-inhibitor0.9341
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Aminobenzenesulfonamide / Benzenesulfonyl group / Aniline or substituted anilines / Metal aryl / Organosulfonic acid amide / Aryl mercury compound / Organic sulfonic acid or derivatives / Organosulfonic acid or derivatives / Sulfonyl / Aminosulfonyl compound
show 15 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
sulfonamide, arylmercury compound (CHEBI:49484)

Targets

Kind
Protein
Organism
Human
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:24