4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]-2-FURYL}-N-METHYLBENZENESULFONAMIDE

Identification

Generic Name
4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]-2-FURYL}-N-METHYLBENZENESULFONAMIDE
DrugBank Accession Number
DB07533
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 363.411
Monoisotopic: 363.034747299
Chemical Formula
C15H13N3O4S2
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCyclin-A2Not AvailableHumans
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
Adverseeffects
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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 / Organosulfonamides / Thiazolines / Aminosulfonyl compounds / Heteroaromatic compounds / Furans / N-acylimines / Isothioureas / Propargyl-type 1,3-dipolar organic compounds / Oxacyclic compounds
show 7 more
Substituents
Aminosulfonyl compound / Aromatic heteromonocyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Carbonyl group / Carboximidamide / Carboxylic acid derivative / Furan / Heteroaromatic compound
show 19 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
sulfonamide, furans, thiazolidinone (CHEBI:41317)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
FJJJERLTHDXEPT-JYRVWZFOSA-N
InChI
InChI=1S/C15H13N3O4S2/c1-17-24(20,21)11-5-2-9(3-6-11)12-7-4-10(22-12)8-13-14(19)18-15(16)23-13/h2-8,17H,1H3,(H2,16,18,19)/b13-8-
IUPAC Name
4-(5-{[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)-N-methylbenzene-1-sulfonamide
SMILES
CNS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(O1)\C=C1/SC(=N)NC1=O

References

General References
Not Available
PubChem Compound
23647652
PubChem Substance
99444004
ChemSpider
22376738
BindingDB
17144
ChEMBL
CHEMBL233553
ZINC
ZINC000014963227
PDBe Ligand
C75
PDB Entries
2uzb

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 Solubility0.0964 mg/mLALOGPS
logP1.47ALOGPS
logP1.32ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)9.94ChemAxon
pKa (Strongest Basic)1.47ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area112.26 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity103.15 m3·mol-1ChemAxon
Polarizability35.69 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7007
Blood Brain Barrier-0.6967
Caco-2 permeable-0.6355
P-glycoprotein substrateNon-substrate0.7294
P-glycoprotein inhibitor INon-inhibitor0.7791
P-glycoprotein inhibitor IINon-inhibitor0.7279
Renal organic cation transporterNon-inhibitor0.8645
CYP450 2C9 substrateNon-substrate0.5109
CYP450 2D6 substrateNon-substrate0.8347
CYP450 3A4 substrateNon-substrate0.6776
CYP450 1A2 substrateNon-inhibitor0.7967
CYP450 2C9 inhibitorInhibitor0.56
CYP450 2D6 inhibitorNon-inhibitor0.9031
CYP450 2C19 inhibitorNon-inhibitor0.5073
CYP450 3A4 inhibitorNon-inhibitor0.5779
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6206
Ames testNon AMES toxic0.7249
CarcinogenicityNon-carcinogens0.6602
BiodegradationNot ready biodegradable0.9694
Rat acute toxicity2.3326 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9805
hERG inhibition (predictor II)Non-inhibitor0.8766
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 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

Drugtargets2
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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Essential for the control of the cell cycle at the G1/S (start) and the G2/M (mitosis) transitions.
Gene Name
CCNA2
Uniprot ID
P20248
Uniprot Name
Cyclin-A2
Molecular Weight
48550.365 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]
Details
2. 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