(E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID
Identification
- Generic Name
- (E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID
- DrugBank Accession Number
- DB08177
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID (DB08177)
- Weight
- Average: 393.864
Monoisotopic: 392.989626964 - Chemical Formula
- C17H12ClNO4S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ULethal factor Not Available Bacillus anthracis - 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.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 chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Halobenzenes
- Direct Parent
- Chlorobenzenes
- Alternative Parents
- Thiazolidinethiones / Aryl chlorides / Cyclic dithiocarbamic acid esters / Furans / Heteroaromatic compounds / Oxacyclic compounds / Azacyclic compounds / Carboxylic acids / Monocarboxylic acids and derivatives / Organonitrogen compounds show 6 more
- Substituents
- Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Chlorobenzene / Cyclic dithiocarbamic acid ester / Dithiocarbamic acid ester show 17 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
- YZLFZFALAZYTCI-NTEUORMPSA-N
- InChI
- InChI=1S/C17H12ClNO4S2/c18-11-3-1-10(2-4-11)13-6-5-12(23-13)9-14-16(22)19(17(24)25-14)8-7-15(20)21/h1-6,9H,7-8H2,(H,20,21)/b14-9+
- IUPAC Name
- 3-[(5E)-5-{[5-(4-chlorophenyl)furan-2-yl]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
- SMILES
- [H]\C(C1=CC=C(O1)C1=CC=C(Cl)C=C1)=C1/SC(=S)N(CCC(O)=O)C1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 1286536
- PubChem Substance
- 99444648
- ChemSpider
- 1079111
- BindingDB
- 50304611
- ChEMBL
- CHEMBL593602
- ZINC
- ZINC000002240008
- PDBe Ligand
- MFM
- PDB Entries
- 1zxv
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 0.0126 mg/mL ALOGPS logP 3.78 ALOGPS logP 3.91 ChemAxon logS -4.5 ALOGPS pKa (Strongest Acidic) 4.4 ChemAxon pKa (Strongest Basic) -3.2 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 70.75 Å2 ChemAxon Rotatable Bond Count 5 ChemAxon Refractivity 102.1 m3·mol-1 ChemAxon Polarizability 38.8 Å3 ChemAxon Number of Rings 3 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 + 0.909 Blood Brain Barrier + 0.7493 Caco-2 permeable - 0.5459 P-glycoprotein substrate Non-substrate 0.7731 P-glycoprotein inhibitor I Non-inhibitor 0.7617 P-glycoprotein inhibitor II Non-inhibitor 0.9558 Renal organic cation transporter Non-inhibitor 0.8008 CYP450 2C9 substrate Non-substrate 0.8341 CYP450 2D6 substrate Non-substrate 0.814 CYP450 3A4 substrate Substrate 0.5147 CYP450 1A2 substrate Inhibitor 0.5138 CYP450 2C9 inhibitor Inhibitor 0.5 CYP450 2D6 inhibitor Non-inhibitor 0.8797 CYP450 2C19 inhibitor Inhibitor 0.5872 CYP450 3A4 inhibitor Non-inhibitor 0.7842 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6831 Ames test Non AMES toxic 0.698 Carcinogenicity Non-carcinogens 0.8474 Biodegradation Not ready biodegradable 0.8984 Rat acute toxicity 2.6022 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9285 hERG inhibition (predictor II) Non-inhibitor 0.8403
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Bacillus anthracis
- Pharmacological action
- Unknown
- General Function
- Metallopeptidase activity
- Specific Function
- One of the three proteins composing the anthrax toxin, the agent which infects many mammalian species and that may cause death. LF is the lethal factor that, when associated with PA, causes death. ...
- Gene Name
- lef
- Uniprot ID
- P15917
- Uniprot Name
- Lethal factor
- Molecular Weight
- 93769.58 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 September 15, 2010 21:29 / Updated at June 12, 2020 16:52