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

Identification

Name
5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide
Accession Number
DB07050
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
FC5AAH89R5
CAS number
Not Available
Weight
Average: 320.369
Monoisotopic: 319.970766834
Chemical Formula
C8H8N4O4S3
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCarbonic anhydrase 2Not 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
18794
PubChem Substance
99443521
ChemSpider
17747
BindingDB
10886
ChEMBL
CHEMBL73962
HET
D8W
PDB Entries
3d8w / 3dbu / 5tt8

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 Solubility0.438 mg/mLALOGPS
logP0.26ALOGPS
logP0.21ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)6.4ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
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

Taxonomy

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
Benzenesulfonamide / 1,3,4-thiadiazole-2-sulfonamide / Benzenesulfonyl group / Organosulfonic acid amide / Azole / Organic sulfonic acid or derivatives / Organosulfonic acid or derivatives / Sulfonyl / Thiadiazole / Aminosulfonyl compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Details
1. Carbonic anhydrase 2
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 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. [PubMed:10592235]

Drug created on September 15, 2010 15:18 / Updated on December 01, 2017 15:45