NAV

5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide

Identification

Generic Name
5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide
DrugBank Accession Number
DB07050
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 320.369
Monoisotopic: 319.970766834
Chemical Formula
C8H8N4O4S3
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCarbonic anhydrase 2Not AvailableHumans
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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzenesulfonamides
Direct Parent
Benzenesulfonamides
Alternative Parents
Thiadiazole sulfonamides / Benzenesulfonyl compounds / Organosulfonamides / Heteroaromatic compounds / Aminosulfonyl compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
1,3,4-thiadiazole-2-sulfonamide / Aminosulfonyl compound / Aromatic heteromonocyclic compound / Azacycle / Azole / Benzenesulfonamide / Benzenesulfonyl group / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
FC5AAH89R5
CAS number
Not Available
InChI Key
PWDGTQXZLNDOKS-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N4O4S3/c9-18(13,14)8-11-10-7(17-8)12-19(15,16)6-4-2-1-3-5-6/h1-5H,(H,10,12)(H2,9,13,14)
IUPAC Name
5-benzenesulfonamido-1,3,4-thiadiazole-2-sulfonamide
SMILES
NS(=O)(=O)C1=NN=C(NS(=O)(=O)C2=CC=CC=C2)S1

References

General References
Not Available
PubChem Compound
18794
PubChem Substance
99443521
ChemSpider
17747
BindingDB
10886
ChEMBL
CHEMBL73962
ZINC
ZINC000004194731
PDBe Ligand
D8W
PDB Entries
3d8w / 3dbu / 5tt8

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 Solubility0.438 mg/mLALOGPS
logP0.26ALOGPS
logP0.21Chemaxon
logS-2.9ALOGPS
pKa (Strongest Acidic)6.4Chemaxon
pKa (Strongest Basic)-2.8Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area132.11 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity69.33 m3·mol-1Chemaxon
Polarizability27.64 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8486
Blood Brain Barrier+0.7832
Caco-2 permeable-0.8071
P-glycoprotein substrateNon-substrate0.8713
P-glycoprotein inhibitor INon-inhibitor0.9417
P-glycoprotein inhibitor IINon-inhibitor0.9471
Renal organic cation transporterNon-inhibitor0.9108
CYP450 2C9 substrateNon-substrate0.8351
CYP450 2D6 substrateNon-substrate0.9138
CYP450 3A4 substrateNon-substrate0.7892
CYP450 1A2 substrateNon-inhibitor0.844
CYP450 2C9 inhibitorNon-inhibitor0.8788
CYP450 2D6 inhibitorNon-inhibitor0.9452
CYP450 2C19 inhibitorNon-inhibitor0.9159
CYP450 3A4 inhibitorNon-inhibitor0.87
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9145
Ames testNon AMES toxic0.8517
CarcinogenicityNon-carcinogens0.8033
BiodegradationNot ready biodegradable0.9874
Rat acute toxicity1.9117 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9594
hERG inhibition (predictor II)Non-inhibitor0.9275
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

Targets

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Details1. Carbonic anhydrase 2
Kind
Protein
Organism
Humans
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. 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. [Article]

Drug created at September 15, 2010 21:18 / Updated at June 12, 2020 16:52