5-(3-HYDROXYPHENYL)ISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE

Identification

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Name
5-(3-HYDROXYPHENYL)ISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE
Accession Number
DB07730
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 225.221
Monoisotopic: 225.009578407
Chemical Formula
C9H7NO4S
InChI Key
FJABEDRGNJSWCC-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO4S/c11-7-3-1-2-6(4-7)8-5-9(12)10-15(8,13)14/h1-5,11H,(H,10,12)
IUPAC Name
5-(3-hydroxyphenyl)-2,3-dihydro-1λ⁶,2-thiazole-1,1,3-trione
SMILES
OC1=CC(=CC=C1)C1=CC(=O)NS1(=O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTyrosine-protein phosphatase non-receptor type 1Not 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
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
10062718
PubChem Substance
99444201
ChemSpider
8238261
BindingDB
13806
HET
F16
PDB Entries
2cm8

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 Solubility4.73 mg/mLALOGPS
logP0.62ALOGPS
logP0.2ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)4.21ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.47 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity54.03 m3·mol-1ChemAxon
Polarizability20.24 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.8211
Caco-2 permeable-0.6362
P-glycoprotein substrateNon-substrate0.8068
P-glycoprotein inhibitor INon-inhibitor0.9337
P-glycoprotein inhibitor IINon-inhibitor0.9891
Renal organic cation transporterNon-inhibitor0.9323
CYP450 2C9 substrateNon-substrate0.7028
CYP450 2D6 substrateNon-substrate0.8324
CYP450 3A4 substrateNon-substrate0.6813
CYP450 1A2 substrateNon-inhibitor0.7812
CYP450 2C9 inhibitorNon-inhibitor0.5976
CYP450 2D6 inhibitorNon-inhibitor0.8993
CYP450 2C19 inhibitorNon-inhibitor0.7918
CYP450 3A4 inhibitorNon-inhibitor0.9495
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7984
Ames testNon AMES toxic0.7521
CarcinogenicityNon-carcinogens0.6393
BiodegradationNot ready biodegradable0.8844
Rat acute toxicity2.2886 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9726
hERG inhibition (predictor II)Non-inhibitor0.9207
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 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenols
Sub Class
1-hydroxy-4-unsubstituted benzenoids
Direct Parent
1-hydroxy-4-unsubstituted benzenoids
Alternative Parents
1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Thiazolines / Organosulfonic acids and derivatives / Carboxylic acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
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Substituents
1-hydroxy-4-unsubstituted benzenoid / 1-hydroxy-2-unsubstituted benzenoid / Monocyclic benzene moiety / Organic sulfonic acid or derivatives / Organosulfonic acid or derivatives / Ortho-thiazoline / Carboxylic acid derivative / Azacycle / Organoheterocyclic compound / Organic nitrogen compound
show 8 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
sulfonamide, 1,2-thiazole (CHEBI:42306)

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Tyrosine-protein phosphatase which acts as a regulator of endoplasmic reticulum unfolded protein response. Mediates dephosphorylation of EIF2AK3/PERK; inactivating the protein kinase activity of EI...
Gene Name
PTPN1
Uniprot ID
P18031
Uniprot Name
Tyrosine-protein phosphatase non-receptor type 1
Molecular Weight
49966.44 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 15:25 / Updated on June 04, 2019 06:46