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

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
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

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 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
PubChem Compound
7297549
PubChem Substance
99444952
ChemSpider
5629359
ChEMBL
CHEMBL376044
ZINC
ZINC000004591645
PDBe Ligand
RNA
PDB Entries
2hwh

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 Solubility0.0435 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-MSsplash10-0a4l-9721000000-e6882ceb49c4643617e9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-2009000000-bb4dd5bedb26e8adeb12
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-0009000000-b03b3499d843e1364f1a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dl-4219000000-3d7385f356a110e8973a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03du-1729000000-3e0f63ad19dfc97720cb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-9000000000-9a8bc7c518bfeb3fb201
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052u-3901000000-44643d8c50a9d71136cc
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-183.50514
predicted
DeepCCS 1.0 (2019)
[M+H]+185.86314
predicted
DeepCCS 1.0 (2019)
[M+Na]+192.68135
predicted
DeepCCS 1.0 (2019)

Targets

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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. [Article]

Drug created at September 15, 2010 21:32 / Updated at June 12, 2020 16:52