NAV

Acediasulfone

Identification

Generic Name
Acediasulfone
DrugBank Accession Number
DB08926
Background

Acediasulfone (INN) is an antimicrobial and antimalarial long-acting prodrug of dapsone.

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 306.337
Monoisotopic: 306.067427636
Chemical Formula
C14H14N2O4S
Synonyms
  • Acediasulfone
  • Acediasulfonum
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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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

Products

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Product Ingredients
IngredientUNIICASInChI Key
Acediasulfone sodiumM45G7BJL52127-60-6GPNYXGDUKNYCNI-UHFFFAOYSA-M

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acids
Alternative Parents
Benzenesulfonyl compounds / Phenylalkylamines / Aniline and substituted anilines / Secondary alkylarylamines / Sulfones / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Primary amines / Organopnictogen compounds
show 3 more
Substituents
Alpha-amino acid / Amine / Amino acid / Aniline or substituted anilines / Aromatic homomonocyclic compound / Benzenesulfonyl group / Benzenoid / Carbonyl group / Carboxylic acid / Hydrocarbon derivative
show 15 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
30YP2YHH8W
CAS number
80-03-5
InChI Key
FKKUMFTYSTZUJG-UHFFFAOYSA-N
InChI
InChI=1S/C14H14N2O4S/c15-10-1-5-12(6-2-10)21(19,20)13-7-3-11(4-8-13)16-9-14(17)18/h1-8,16H,9,15H2,(H,17,18)
IUPAC Name
2-{[4-(4-aminobenzenesulfonyl)phenyl]amino}acetic acid
SMILES
[H]N([H])C1=CC=C(C=C1)S(=O)(=O)C1=CC=C(C=C1)N([H])CC(O)=O

References

General References
Not Available
PubChem Compound
66451
PubChem Substance
175427158
ChemSpider
59823
BindingDB
50099670
ChEBI
135300
ChEMBL
CHEMBL48396
ZINC
ZINC000000000862
Wikipedia
Acediasulfone
MSDS
Download (608 KB)

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.179 mg/mLALOGPS
logP1.45ALOGPS
logP0.67Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)3.02Chemaxon
pKa (Strongest Basic)2.01Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area109.49 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity80.57 m3·mol-1Chemaxon
Polarizability30.25 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
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-MSsplash10-0pb9-1930000000-1e228c1fc9664c772e31
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0049000000-c2649cd57c99fd2f3176
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0019000000-8a4930ba5a39bb95abfa
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052r-0393000000-1b5878622905e853c2dd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bt9-0079000000-1fe2848275e2ee80d0cf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-3921000000-60f2083e651a82c00b36
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-055379fb6928ae5251b9
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-187.1041016
predicted
DarkChem Lite v0.1.0
[M-H]-168.93004
predicted
DeepCCS 1.0 (2019)
[M+H]+188.5906016
predicted
DarkChem Lite v0.1.0
[M+H]+171.28804
predicted
DeepCCS 1.0 (2019)
[M+Na]+187.9570016
predicted
DarkChem Lite v0.1.0
[M+Na]+177.79408
predicted
DeepCCS 1.0 (2019)

Drug created at October 08, 2013 20:34 / Updated at December 02, 2023 06:59