4-Methyl-N-[5-(5-methyl-furan-2-ylmethylene)-4-oxo-thiazolidin-2-ylidene]-benzenesulfonamide

Identification

Name
4-Methyl-N-[5-(5-methyl-furan-2-ylmethylene)-4-oxo-thiazolidin-2-ylidene]-benzenesulfonamide
Accession Number
DB08481
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: 362.423
Monoisotopic: 362.039498326
Chemical Formula
C16H14N2O4S2
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGenome polyproteinNot AvailableHepatitis 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
Toxicity
Not Available
Affected organisms
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

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

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 Solubility0.0435 mg/mLALOGPS
logP2.31ALOGPS
logP2.78ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)9.98ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area88.74 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity93.98 m3·mol-1ChemAxon
Polarizability36.26 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7526
Blood Brain Barrier-0.5424
Caco-2 permeable-0.6379
P-glycoprotein substrateNon-substrate0.8013
P-glycoprotein inhibitor INon-inhibitor0.7592
P-glycoprotein inhibitor IINon-inhibitor0.795
Renal organic cation transporterNon-inhibitor0.8705
CYP450 2C9 substrateNon-substrate0.5995
CYP450 2D6 substrateNon-substrate0.8451
CYP450 3A4 substrateNon-substrate0.6532
CYP450 1A2 substrateNon-inhibitor0.8719
CYP450 2C9 inhibitorInhibitor0.6493
CYP450 2D6 inhibitorNon-inhibitor0.9141
CYP450 2C19 inhibitorInhibitor0.646
CYP450 3A4 inhibitorInhibitor0.5406
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6784
Ames testNon AMES toxic0.7431
CarcinogenicityNon-carcinogens0.649
BiodegradationNot ready biodegradable0.935
Rat acute toxicity2.3625 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9598
hERG inhibition (predictor II)Non-inhibitor0.9256
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 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
Benzenesulfonamide / Tosyl compound / Benzenesulfonyl group / Toluene / Furan / Organic sulfonic acid or derivatives / Organosulfonic acid or derivatives / Sulfonyl / Meta-thiazoline / Aminosulfonyl compound
show 18 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
sulfonamide, 1,3-thiazole, furans (CHEBI:45524)

Targets

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
  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 15:32 / Updated on March 01, 2020 20:18

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Logo pink
Stay in the know!
As part of our commitment to providing the most up-to-date drug information, we will be releasing #DrugBankUpdates with our newly added curated drug pages.
#DrugBankUpdates