Identification

Generic Name
Carboxymethylthio-3-(3-Chlorophenyl)-1,2,4-Oxadiazol
DrugBank Accession Number
DB03928
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 270.692
Monoisotopic: 269.986590497
Chemical Formula
C10H7ClN2O3S
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
UCystathionine gamma-lyaseNot 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 phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Oxadiazoles
Direct Parent
Phenyloxadiazoles
Alternative Parents
Chlorobenzenes / Alkylarylthioethers / Aryl chlorides / Heteroaromatic compounds / Sulfenyl compounds / Oxacyclic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds
show 5 more
Substituents
Alkylarylthioether / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Aryl thioether / Azacycle / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative
show 19 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
BGDMJXZYDKFEGJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H7ClN2O3S/c11-7-3-1-2-6(4-7)9-12-10(16-13-9)17-5-8(14)15/h1-4H,5H2,(H,14,15)
IUPAC Name
2-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl}acetic acid
SMILES
OC(=O)CSC1=NC(=NO1)C1=CC=CC(Cl)=C1

References

General References
Not Available
PubChem Compound
446195
PubChem Substance
46507497
ChemSpider
393615
ZINC
ZINC000003581238
PDBe Ligand
CCO
PDB Entries
1i48

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 Solubility0.267 mg/mLALOGPS
logP2.1ALOGPS
logP3.24Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)3.83Chemaxon
pKa (Strongest Basic)-1.9Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area76.22 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity75.35 m3·mol-1Chemaxon
Polarizability25.15 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9974
Blood Brain Barrier+0.91
Caco-2 permeable-0.5617
P-glycoprotein substrateNon-substrate0.8665
P-glycoprotein inhibitor INon-inhibitor0.957
P-glycoprotein inhibitor IINon-inhibitor0.991
Renal organic cation transporterNon-inhibitor0.9378
CYP450 2C9 substrateNon-substrate0.8393
CYP450 2D6 substrateNon-substrate0.8161
CYP450 3A4 substrateNon-substrate0.6712
CYP450 1A2 substrateInhibitor0.6457
CYP450 2C9 inhibitorNon-inhibitor0.653
CYP450 2D6 inhibitorNon-inhibitor0.8219
CYP450 2C19 inhibitorInhibitor0.563
CYP450 3A4 inhibitorNon-inhibitor0.8976
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6843
Ames testNon AMES toxic0.6116
CarcinogenicityNon-carcinogens0.6956
BiodegradationNot ready biodegradable0.9832
Rat acute toxicity2.5731 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9885
hERG inhibition (predictor II)Non-inhibitor0.9445
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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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Pyridoxal phosphate binding
Specific Function
Catalyzes the last step in the trans-sulfuration pathway from methionine to cysteine. Has broad substrate specificity. Converts cystathionine to cysteine, ammonia and 2-oxobutanoate. Converts two c...
Gene Name
CTH
Uniprot ID
P32929
Uniprot Name
Cystathionine gamma-lyase
Molecular Weight
44507.64 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52