You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on DrugBank.
Identification
Name3-Mercuri-4-Aminobenzenesulfonamide
Accession NumberDB04203  (EXPT00515)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 371.79
Monoisotopic: 372.993448772
Chemical FormulaC6H7HgN2O2S
InChI KeyInChIKey=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
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonamides
Direct ParentAminobenzenesulfonamides
Alternative Parents
Substituents
  • Aminobenzenesulfonamide
  • Sulfonylaniline
  • Substituted aniline
  • Aniline
  • Aryl mercury compound
  • Primary aromatic amine
  • Aminosulfonyl compound
  • Sulfonyl
  • Sulfonic acid derivative
  • Sulfonamide
  • Hydrocarbon derivative
  • Organic transition metal salt
  • Primary amine
  • Organosulfur compound
  • Organonitrogen compound
  • Organometallic compound
  • Organomercurial-compound
  • Organic transition metal moeity
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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 into the anterior chamber of the eye. Contributes to intracellular pH regulation in the duodenal upper villous epithelium during proton-coupled peptide absorption. Stimulates the chloride-bicarbonate ex...
Gene Name:
CA2
Uniprot ID:
P00918
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 ]
Comments
comments powered by Disqus
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:23