4-{5-[(1Z)-1-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)ETHYL]-2-FURYL}BENZENESULFONAMIDE

Identification

Generic Name
4-{5-[(1Z)-1-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)ETHYL]-2-FURYL}BENZENESULFONAMIDE
DrugBank Accession Number
DB07540
Background

Not Available

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

Pharmacology

Indication

Not Available

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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
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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:41388)
Affected organisms
Not Available

Chemical Identifiers

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

References

General References
Not Available
PubChem Compound
23647659
PubChem Substance
99444011
ChemSpider
22376748
BindingDB
17151
ChEMBL
CHEMBL231950
ZINC
ZINC000014963253
PDBe Ligand
C96
PDB Entries
2uzn

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 Solubility0.115 mg/mLALOGPS
logP1.93ALOGPS
logP1.4Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)9.97Chemaxon
pKa (Strongest Basic)1.43Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area126.25 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity102.54 m3·mol-1Chemaxon
Polarizability35.88 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.831
Blood Brain Barrier-0.6916
Caco-2 permeable-0.6511
P-glycoprotein substrateNon-substrate0.6974
P-glycoprotein inhibitor INon-inhibitor0.8159
P-glycoprotein inhibitor IINon-inhibitor0.7869
Renal organic cation transporterNon-inhibitor0.8697
CYP450 2C9 substrateNon-substrate0.6176
CYP450 2D6 substrateNon-substrate0.8307
CYP450 3A4 substrateNon-substrate0.6892
CYP450 1A2 substrateNon-inhibitor0.8093
CYP450 2C9 inhibitorNon-inhibitor0.5765
CYP450 2D6 inhibitorNon-inhibitor0.9004
CYP450 2C19 inhibitorNon-inhibitor0.6177
CYP450 3A4 inhibitorNon-inhibitor0.8354
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5202
Ames testNon AMES toxic0.7062
CarcinogenicityNon-carcinogens0.6708
BiodegradationNot ready biodegradable0.9669
Rat acute toxicity2.3098 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9871
hERG inhibition (predictor II)Non-inhibitor0.8795
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-MSsplash10-001i-0393000000-4dc5eceea55a90b72708
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0009000000-329aed8f6531d1e0eb02
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-3900000000-3fee220c77364c5ba1ae
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01qd-0097000000-2ce643c3b8c42983cd2c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9031000000-18ecb774b0eb38c1ea55
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-1390000000-5f13359de9cb8d6c4c58
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03ec-9850000000-275c4d68435ffd944b24
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]-194.29753
predicted
DeepCCS 1.0 (2019)
[M+H]+196.65553
predicted
DeepCCS 1.0 (2019)
[M+Na]+202.8809
predicted
DeepCCS 1.0 (2019)

Targets

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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 at September 15, 2010 21:23 / Updated at June 12, 2020 16:52