N,4-Dihydroxy-N-Oxo-3-(Sulfooxy)Benzenaminium

Identification

Name
N,4-Dihydroxy-N-Oxo-3-(Sulfooxy)Benzenaminium
Accession Number
DB01800  (EXPT01034)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
HD9MHQ536A
CAS number
Not Available
Weight
Average: 235.171
Monoisotopic: 234.978672209
Chemical Formula
C6H5NO7S
InChI Key
XMCCOOONGGUOLA-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,11,12,13)
IUPAC Name
(2-hydroxy-5-nitrophenyl)oxidanesulfonic acid
SMILES
OC1=CC=C(C=C1OS(O)(=O)=O)[N+]([O-])=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTyrosine-protein phosphatase YopHNot AvailableYersinia enterocolitica
UArylsulfatase ANot 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
165879
PubChem Substance
46505967
ChemSpider
145373
ChEBI
41733
HET
CSN
PDB Entries
1e2s / 1pa9 / 3s3k / 3u96

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 Solubility1.14 mg/mLALOGPS
logP-0.63ALOGPS
logP1.48ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)-3ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area129.65 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.34 m3·mol-1ChemAxon
Polarizability18.16 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7788
Blood Brain Barrier+0.5926
Caco-2 permeable-0.5844
P-glycoprotein substrateNon-substrate0.8792
P-glycoprotein inhibitor IInhibitor0.5
P-glycoprotein inhibitor IINon-inhibitor0.9366
Renal organic cation transporterNon-inhibitor0.9269
CYP450 2C9 substrateNon-substrate0.8299
CYP450 2D6 substrateNon-substrate0.7961
CYP450 3A4 substrateNon-substrate0.5254
CYP450 1A2 substrateInhibitor0.5242
CYP450 2C9 inhibitorInhibitor0.5164
CYP450 2D6 inhibitorNon-inhibitor0.7791
CYP450 2C19 inhibitorNon-inhibitor0.6474
CYP450 3A4 inhibitorNon-inhibitor0.9004
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7792
Ames testNon AMES toxic0.5866
CarcinogenicityCarcinogens 0.7453
BiodegradationNot ready biodegradable0.7833
Rat acute toxicity2.3871 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5816
hERG inhibition (predictor II)Non-inhibitor0.6518
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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 phenylsulfates. These are compounds containing a sulfuric acid group conjugated to a phenyl group.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic sulfuric acids and derivatives
Sub Class
Arylsulfates
Direct Parent
Phenylsulfates
Alternative Parents
Nitrophenols / Nitrobenzenes / Phenoxy compounds / Nitroaromatic compounds / 1-hydroxy-2-unsubstituted benzenoids / Sulfuric acid monoesters / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Organopnictogen compounds / Organooxygen compounds
show 3 more
Substituents
Phenylsulfate / Nitrophenol / Nitrobenzene / Phenoxy compound / Nitroaromatic compound / 1-hydroxy-2-unsubstituted benzenoid / Phenol / Monocyclic benzene moiety / Sulfuric acid monoester / Sulfate-ester
show 16 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Yersinia enterocolitica
Pharmacological action
Unknown
General Function
Protein tyrosine phosphatase activity
Specific Function
Essential virulence determinant. This protein is a protein tyrosine phosphatase. The essential function of YopH in Yersinia pathogenesis is host-protein dephosphorylation. It contributes to the abi...
Gene Name
yopH
Uniprot ID
P15273
Uniprot Name
Tyrosine-protein phosphatase YopH
Molecular Weight
50939.075 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]
  3. 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. [PubMed:10592235]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Sulfuric ester hydrolase activity
Specific Function
Hydrolyzes cerebroside sulfate.
Gene Name
ARSA
Uniprot ID
P15289
Uniprot Name
Arylsulfatase A
Molecular Weight
53587.6 Da
References
  1. 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:48