4-{5-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE

Identification

Generic Name
4-{5-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE
DrugBank Accession Number
DB07531
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 350.37
Monoisotopic: 350.00311282
Chemical Formula
C14H10N2O5S2
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCyclin-dependent kinase 2Not AvailableHumans
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
Medicalerrors
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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
Benzenesulfonyl compounds / Thiazolidinediones / Organosulfonamides / Aminosulfonyl compounds / Dicarboximides / Furans / Heteroaromatic compounds / Organic carbonic acids and derivatives / Thiocarbamic acid derivatives / Azacyclic compounds
show 6 more
Substituents
Aminosulfonyl compound / Aromatic heteromonocyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Carbonic acid derivative / Carbonyl group / Carboxylic acid derivative / Dicarboximide / Furan
show 18 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
sulfonamide, furans, thiazolidinone (CHEBI:41411)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
JNPRTUHVCHGFHJ-GHXNOFRVSA-N
InChI
InChI=1S/C14H10N2O5S2/c15-23(19,20)10-4-1-8(2-5-10)11-6-3-9(21-11)7-12-13(17)16-14(18)22-12/h1-7H,(H2,15,19,20)(H,16,17,18)/b12-7-
IUPAC Name
4-(5-{[(5Z)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzene-1-sulfonamide
SMILES
NS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(O1)\C=C1/SC(=O)NC1=O

References

General References
Not Available
PubChem Compound
5828196
PubChem Substance
99444002
ChemSpider
4714713
BindingDB
17152
ChEMBL
CHEMBL232148
PDBe Ligand
C62
PDB Entries
2uzo

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 Solubility0.0571 mg/mLALOGPS
logP1.6ALOGPS
logP1.08ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)7.89ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area119.47 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity85.78 m3·mol-1ChemAxon
Polarizability33.25 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9803
Blood Brain Barrier+0.8235
Caco-2 permeable-0.6488
P-glycoprotein substrateNon-substrate0.8106
P-glycoprotein inhibitor INon-inhibitor0.873
P-glycoprotein inhibitor IINon-inhibitor0.9672
Renal organic cation transporterNon-inhibitor0.9169
CYP450 2C9 substrateNon-substrate0.8362
CYP450 2D6 substrateNon-substrate0.8261
CYP450 3A4 substrateNon-substrate0.713
CYP450 1A2 substrateNon-inhibitor0.7868
CYP450 2C9 inhibitorNon-inhibitor0.6508
CYP450 2D6 inhibitorNon-inhibitor0.9064
CYP450 2C19 inhibitorNon-inhibitor0.731
CYP450 3A4 inhibitorNon-inhibitor0.7802
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6438
Ames testNon AMES toxic0.7275
CarcinogenicityNon-carcinogens0.7087
BiodegradationNot ready biodegradable0.9758
Rat acute toxicity2.2378 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9917
hERG inhibition (predictor II)Non-inhibitor0.9551
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

Targets

Drugtargets
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Details
1. Cyclin-dependent kinase 2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, N...
Gene Name
CDK2
Uniprot ID
P24941
Uniprot Name
Cyclin-dependent kinase 2
Molecular Weight
33929.215 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 on September 15, 2010 21:23 / Updated on June 12, 2020 16:52