4-Methyl-N-[5-(5-methyl-furan-2-ylmethylene)-4-oxo-thiazolidin-2-ylidene]-benzenesulfonamide
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Identification
- Generic Name
- 4-Methyl-N-[5-(5-methyl-furan-2-ylmethylene)-4-oxo-thiazolidin-2-ylidene]-benzenesulfonamide
- DrugBank Accession Number
- DB08481
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 362.423
Monoisotopic: 362.039498326 - Chemical Formula
- C16H14N2O4S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGenome polyprotein Not Available Hepatitis C virus genotype 1b (isolate BK) - 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 benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzenesulfonamides
- Direct Parent
- Benzenesulfonamides
- Alternative Parents
- Tosyl compounds / Benzenesulfonyl compounds / Thiazolines / Aminosulfonyl compounds / Organosulfonic acids and derivatives / Furans / Heteroaromatic compounds / N-acylimines / Propargyl-type 1,3-dipolar organic compounds / Azacyclic compounds show 6 more
- Substituents
- Aminosulfonyl compound / Aromatic heteromonocyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Carbonyl group / Carboxylic acid derivative / Furan / Heteroaromatic compound / Hydrocarbon derivative show 18 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- sulfonamide, 1,3-thiazole, furans (CHEBI:45524)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MXAPQGDBWFYKKX-ZROIWOOFSA-N
- InChI
- InChI=1S/C16H14N2O4S2/c1-10-3-7-13(8-4-10)24(20,21)18-16-17-15(19)14(23-16)9-12-6-5-11(2)22-12/h3-9H,1-2H3,(H,17,18,19)/b14-9-
- IUPAC Name
- 4-methyl-N-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]benzene-1-sulfonamide
- SMILES
- [H]N(C1=NC(=O)\C(S1)=C\C1=CC=C(C)O1)S(=O)(=O)C1=CC=C(C)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 7297549
- PubChem Substance
- 99444952
- ChemSpider
- 5629359
- ChEMBL
- CHEMBL376044
- ZINC
- ZINC000004591645
- PDBe Ligand
- RNA
- PDB Entries
- 2hwh
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 0.0435 mg/mL ALOGPS logP 2.31 ALOGPS logP 2.78 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 9.98 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 88.74 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 93.98 m3·mol-1 Chemaxon Polarizability 36.26 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 + 0.7526 Blood Brain Barrier - 0.5424 Caco-2 permeable - 0.6379 P-glycoprotein substrate Non-substrate 0.8013 P-glycoprotein inhibitor I Non-inhibitor 0.7592 P-glycoprotein inhibitor II Non-inhibitor 0.795 Renal organic cation transporter Non-inhibitor 0.8705 CYP450 2C9 substrate Non-substrate 0.5995 CYP450 2D6 substrate Non-substrate 0.8451 CYP450 3A4 substrate Non-substrate 0.6532 CYP450 1A2 substrate Non-inhibitor 0.8719 CYP450 2C9 inhibitor Inhibitor 0.6493 CYP450 2D6 inhibitor Non-inhibitor 0.9141 CYP450 2C19 inhibitor Inhibitor 0.646 CYP450 3A4 inhibitor Inhibitor 0.5406 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6784 Ames test Non AMES toxic 0.7431 Carcinogenicity Non-carcinogens 0.649 Biodegradation Not ready biodegradable 0.935 Rat acute toxicity 2.3625 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9598 hERG inhibition (predictor II) Non-inhibitor 0.9256
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4l-9721000000-e6882ceb49c4643617e9 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-2009000000-bb4dd5bedb26e8adeb12 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03dl-0009000000-b03b3499d843e1364f1a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03dl-4219000000-3d7385f356a110e8973a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03du-1729000000-3e0f63ad19dfc97720cb Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00kf-9000000000-9a8bc7c518bfeb3fb201 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052u-3901000000-44643d8c50a9d71136cc 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]- 183.50514 predictedDeepCCS 1.0 (2019) [M+H]+ 185.86314 predictedDeepCCS 1.0 (2019) [M+Na]+ 192.68135 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGenome polyprotein
- Kind
- Protein
- Organism
- Hepatitis C virus genotype 1b (isolate BK)
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Core protein packages viral RNA to form a viral nucleocapsid, and promotes virion budding. Modulates viral translation initiation by interacting with HCV IRES and 40S ribosomal subunit. Also regula...
- Gene Name
- Not Available
- Uniprot ID
- P26663
- Uniprot Name
- Genome polyprotein
- Molecular Weight
- 327190.435 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 21:32 / Updated at June 12, 2020 16:52