4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZOIC ACID
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Identification
- Generic Name
- 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZOIC ACID
- DrugBank Accession Number
- DB07539
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 314.316
Monoisotopic: 314.036127508 - Chemical Formula
- C15H10N2O4S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCyclin-A2 Not Available Humans 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 benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Benzoic acids
- Alternative Parents
- Benzoyl derivatives / Thiazolines / Furans / Heteroaromatic compounds / Isothioureas / N-acylimines / Azacyclic compounds / Propargyl-type 1,3-dipolar organic compounds / Carboximidamides / Carboxylic acids show 6 more
- Substituents
- Aromatic heteromonocyclic compound / Azacycle / Benzoic acid / Benzoyl / Carbonyl group / Carboximidamide / Carboxylic acid / Carboxylic acid derivative / Furan / Heteroaromatic compound show 15 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- furans, thiazolidinone (CHEBI:41325)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JLRKRQCTYQGDKJ-GHXNOFRVSA-N
- InChI
- InChI=1S/C15H10N2O4S/c16-15-17-13(18)12(22-15)7-10-5-6-11(21-10)8-1-3-9(4-2-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18)/b12-7-
- IUPAC Name
- 4-(5-{[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid
- SMILES
- OC(=O)C1=CC=C(C=C1)C1=CC=C(O1)\C=C1/SC(=N)NC1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5951796
- PubChem Substance
- 99444010
- ChemSpider
- 4761092
- BindingDB
- 17143
- ChEMBL
- CHEMBL233349
- ZINC
- ZINC000003029819
- PDBe Ligand
- C95
- PDB Entries
- 2uze
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 0.0808 mg/mL ALOGPS logP 2.27 ALOGPS logP 2.15 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 3.9 Chemaxon pKa (Strongest Basic) 1.47 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 103.39 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 93.35 m3·mol-1 Chemaxon Polarizability 31.12 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 + 0.5378 Blood Brain Barrier - 0.5957 Caco-2 permeable - 0.6495 P-glycoprotein substrate Non-substrate 0.7339 P-glycoprotein inhibitor I Non-inhibitor 0.8673 P-glycoprotein inhibitor II Non-inhibitor 0.9206 Renal organic cation transporter Non-inhibitor 0.9061 CYP450 2C9 substrate Non-substrate 0.6848 CYP450 2D6 substrate Non-substrate 0.8094 CYP450 3A4 substrate Non-substrate 0.6959 CYP450 1A2 substrate Non-inhibitor 0.7028 CYP450 2C9 inhibitor Non-inhibitor 0.5973 CYP450 2D6 inhibitor Non-inhibitor 0.9139 CYP450 2C19 inhibitor Non-inhibitor 0.6986 CYP450 3A4 inhibitor Non-inhibitor 0.8815 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8013 Ames test Non AMES toxic 0.7591 Carcinogenicity Non-carcinogens 0.7856 Biodegradation Not ready biodegradable 0.5676 Rat acute toxicity 2.3364 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9922 hERG inhibition (predictor II) Non-inhibitor 0.9219
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01ba-0490000000-6562e43d332066cf1e36 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00kb-0094000000-7391ca5cf6e4559291d2 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0091000000-73939db1496f2d4ba0e4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0cdj-7492000000-ffec6e5693eeaf4b5f62 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0091000000-887f659f6aaba5e2dd6b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-006w-0090000000-49ea4b88f78f5ec6e169 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0ar4-9450000000-cd41951d7f70754f7533 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]- 178.17676 predictedDeepCCS 1.0 (2019) [M+H]+ 180.53526 predictedDeepCCS 1.0 (2019) [M+Na]+ 186.62871 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCyclin-A2
- 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
- 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]
2. 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