Carboxymethylthio-3-(3-Chlorophenyl)-1,2,4-Oxadiazol
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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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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCystathionine gamma-lyase Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 446195
- PubChem Substance
- 46507497
- ChemSpider
- 393615
- ZINC
- ZINC000003581238
- PDBe Ligand
- CCO
- PDB Entries
- 1i48
Clinical Trials
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
Property Value Source Water Solubility 0.267 mg/mL ALOGPS logP 2.1 ALOGPS logP 3.24 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 3.83 Chemaxon pKa (Strongest Basic) -1.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 76.22 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 75.35 m3·mol-1 Chemaxon Polarizability 25.15 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9974 Blood Brain Barrier + 0.91 Caco-2 permeable - 0.5617 P-glycoprotein substrate Non-substrate 0.8665 P-glycoprotein inhibitor I Non-inhibitor 0.957 P-glycoprotein inhibitor II Non-inhibitor 0.991 Renal organic cation transporter Non-inhibitor 0.9378 CYP450 2C9 substrate Non-substrate 0.8393 CYP450 2D6 substrate Non-substrate 0.8161 CYP450 3A4 substrate Non-substrate 0.6712 CYP450 1A2 substrate Inhibitor 0.6457 CYP450 2C9 inhibitor Non-inhibitor 0.653 CYP450 2D6 inhibitor Non-inhibitor 0.8219 CYP450 2C19 inhibitor Inhibitor 0.563 CYP450 3A4 inhibitor Non-inhibitor 0.8976 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6843 Ames test Non AMES toxic 0.6116 Carcinogenicity Non-carcinogens 0.6956 Biodegradation Not ready biodegradable 0.9832 Rat acute toxicity 2.5731 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9885 hERG inhibition (predictor II) Non-inhibitor 0.9445
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0udr-3940000000-54129373cc676529646d Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-d4891235c08beabe5df0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-2090000000-4f0da5a54b29837bda89 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0fk9-0090000000-0f21bf27be9777c500d8 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9300000000-25c85bbc5dc07c780683 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-61222687fbf36b0979f8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9100000000-712ad711a04a0710b359 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 152.45811 predictedDeepCCS 1.0 (2019) [M+H]+ 154.84207 predictedDeepCCS 1.0 (2019) [M+Na]+ 160.90932 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCystathionine gamma-lyase
- 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
- 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