4-{5-[(1Z)-1-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)ETHYL]-2-FURYL}BENZENESULFONAMIDE
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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
Target Actions Organism UCyclin-dependent kinase 2 Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 23647659
- PubChem Substance
- 99444011
- ChemSpider
- 22376748
- BindingDB
- 17151
- ChEMBL
- CHEMBL231950
- ZINC
- ZINC000014963253
- PDBe Ligand
- C96
- PDB Entries
- 2uzn
Clinical Trials
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
Property Value Source Water Solubility 0.115 mg/mL ALOGPS logP 1.93 ALOGPS logP 1.4 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 9.97 Chemaxon pKa (Strongest Basic) 1.43 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 126.25 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 102.54 m3·mol-1 Chemaxon Polarizability 35.88 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.831 Blood Brain Barrier - 0.6916 Caco-2 permeable - 0.6511 P-glycoprotein substrate Non-substrate 0.6974 P-glycoprotein inhibitor I Non-inhibitor 0.8159 P-glycoprotein inhibitor II Non-inhibitor 0.7869 Renal organic cation transporter Non-inhibitor 0.8697 CYP450 2C9 substrate Non-substrate 0.6176 CYP450 2D6 substrate Non-substrate 0.8307 CYP450 3A4 substrate Non-substrate 0.6892 CYP450 1A2 substrate Non-inhibitor 0.8093 CYP450 2C9 inhibitor Non-inhibitor 0.5765 CYP450 2D6 inhibitor Non-inhibitor 0.9004 CYP450 2C19 inhibitor Non-inhibitor 0.6177 CYP450 3A4 inhibitor Non-inhibitor 0.8354 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5202 Ames test Non AMES toxic 0.7062 Carcinogenicity Non-carcinogens 0.6708 Biodegradation Not ready biodegradable 0.9669 Rat acute toxicity 2.3098 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9871 hERG inhibition (predictor II) Non-inhibitor 0.8795
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001i-0393000000-4dc5eceea55a90b72708 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-329aed8f6531d1e0eb02 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-3900000000-3fee220c77364c5ba1ae Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01qd-0097000000-2ce643c3b8c42983cd2c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-9031000000-18ecb774b0eb38c1ea55 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-1390000000-5f13359de9cb8d6c4c58 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03ec-9850000000-275c4d68435ffd944b24 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 194.29753 predictedDeepCCS 1.0 (2019) [M+H]+ 196.65553 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.8809 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCyclin-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
- 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