NAV

3-(2-Benzothiazolylthio)-1-Propanesulfonic Acid

Identification

Generic Name
3-(2-Benzothiazolylthio)-1-Propanesulfonic Acid
DrugBank Accession Number
DB03132
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 289.394
Monoisotopic: 288.990105293
Chemical Formula
C10H11NO3S3
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
UTriosephosphate isomeraseNot AvailableHumans
UTriosephosphate isomerase, glycosomalNot AvailableTrypanosoma cruzi
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzothiazoles
Sub Class
Not Available
Direct Parent
Benzothiazoles
Alternative Parents
Alkylarylthioethers / Benzenoids / Thiazoles / Sulfonyls / Organosulfonic acids / Heteroaromatic compounds / Alkanesulfonic acids / Sulfenyl compounds / Azacyclic compounds / Organopnictogen compounds
show 3 more
Substituents
1,3-benzothiazole / Alkanesulfonic acid / Alkylarylthioether / Aromatic heteropolycyclic compound / Aryl thioether / Azacycle / Azole / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative
show 13 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
benzothiazoles, organosulfonic acid (CHEBI:41239)
Affected organisms
Not Available

Chemical Identifiers

UNII
Q071BHM3ZE
CAS number
Not Available
InChI Key
XBNHRNFODJOFRU-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO3S3/c12-17(13,14)7-3-6-15-10-11-8-4-1-2-5-9(8)16-10/h1-2,4-5H,3,6-7H2,(H,12,13,14)
IUPAC Name
3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonic acid
SMILES
OS(=O)(=O)CCCSC1=NC2=C(S1)C=CC=C2

References

General References
Not Available
PubChem Compound
162569
PubChem Substance
46506556
ChemSpider
142731
ChEMBL
CHEMBL1161789
ZINC
ZINC000001809738
PDBe Ligand
BTS
PDB Entries
1sux

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 Solubility0.101 mg/mLALOGPS
logP1.19ALOGPS
logP0.3Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)-1.3Chemaxon
pKa (Strongest Basic)1.11Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area67.26 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity68.96 m3·mol-1Chemaxon
Polarizability28.81 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6319
Blood Brain Barrier+0.9483
Caco-2 permeable-0.6253
P-glycoprotein substrateNon-substrate0.7964
P-glycoprotein inhibitor INon-inhibitor0.8809
P-glycoprotein inhibitor IINon-inhibitor0.9901
Renal organic cation transporterNon-inhibitor0.7818
CYP450 2C9 substrateNon-substrate0.8109
CYP450 2D6 substrateNon-substrate0.8093
CYP450 3A4 substrateNon-substrate0.6279
CYP450 1A2 substrateNon-inhibitor0.7539
CYP450 2C9 inhibitorNon-inhibitor0.7544
CYP450 2D6 inhibitorNon-inhibitor0.898
CYP450 2C19 inhibitorNon-inhibitor0.7149
CYP450 3A4 inhibitorNon-inhibitor0.9756
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7576
Ames testNon AMES toxic0.5638
CarcinogenicityNon-carcinogens0.5218
BiodegradationNot ready biodegradable0.6359
Rat acute toxicity2.3654 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8388
hERG inhibition (predictor II)Non-inhibitor0.8478
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. Triosephosphate isomerase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Ubiquitin protein ligase binding
Specific Function
Not Available
Gene Name
TPI1
Uniprot ID
P60174
Uniprot Name
Triosephosphate isomerase
Molecular Weight
30790.785 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]
Details2. Triosephosphate isomerase, glycosomal
Kind
Protein
Organism
Trypanosoma cruzi
Pharmacological action
Unknown
General Function
Triose-phosphate isomerase activity
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
P52270
Uniprot Name
Triosephosphate isomerase, glycosomal
Molecular Weight
27329.27 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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52