Dobesilic acid

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
Dobesilic acid
Accession Number
DB13529
Type
Small Molecule
Groups
Experimental, Investigational
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Product Ingredients
IngredientUNIICASInChI Key
Calcium dobesilate5921X1560Q20123-80-2QGNBTYAQAPLTMX-UHFFFAOYSA-L
Categories
UNII
TO0PAT081I
CAS number
88-46-0
Weight
Average: 190.174
Monoisotopic: 189.993593992
Chemical Formula
C6H6O5S
InChI Key
IKQCSJBQLWJEPU-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O5S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3,7-8H,(H,9,10,11)
IUPAC Name
2,5-dihydroxybenzene-1-sulfonic acid
SMILES
OC1=CC(=C(O)C=C1)S(O)(=O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
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

References

General References
Not Available
External Links
ChemSpider
16554
ChEBI
71157
ChEMBL
CHEMBL1232131
HET
DBX
Wikipedia
Dobesilic_acid
ATC Codes
C05BX01 — Calcium dobesilateC05BX51 — Calcium dobesilate, combinations
PDB Entries
3k1x / 5fsd

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentRosacea Subtype 1 (Erythematotelangiectatic)1
2, 3CompletedPreventionInfertility2
3RecruitingTreatmentHypermenorrhea1
3SuspendedTreatmentUlcers1
4CompletedTreatmentDiabetic Retinopathy (DR)1
4RecruitingTreatmentChronic Renal Failure (CRF)1
4Unknown StatusPreventionDiabetic Retinopathy (DR)1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility17.4 mg/mLALOGPS
logP-0.9ALOGPS
logP1.2ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)-2.8ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.83 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.64 m3·mol-1ChemAxon
Polarizability15.98 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

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 benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzenesulfonic acids and derivatives
Direct Parent
Benzenesulfonic acids and derivatives
Alternative Parents
Benzenesulfonyl compounds / 1-sulfo,2-unsubstituted aromatic compounds / Hydroquinones / 1-hydroxy-2-unsubstituted benzenoids / Sulfonyls / Organosulfonic acids / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Benzenesulfonate / Arylsulfonic acid or derivatives / Benzenesulfonyl group / 1-sulfo,2-unsubstituted aromatic compound / Hydroquinone / 1-hydroxy-2-unsubstituted benzenoid / Phenol / Sulfonyl / Organosulfonic acid / Organosulfonic acid or derivatives
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
hydroquinones, dihydroxybenzenesulfonic acid (CHEBI:71157)

Drug created on June 23, 2017 14:43 / Updated on February 02, 2020 04:31