(Z)-3-BENZYL-5-(2-HYDROXY-3-NITROBENZYLIDENE)-2-THIOXOTHIAZOLIDIN-4-ONE
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Identification
- Generic Name
- (Z)-3-BENZYL-5-(2-HYDROXY-3-NITROBENZYLIDENE)-2-THIOXOTHIAZOLIDIN-4-ONE
- DrugBank Accession Number
- DB07838
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 372.418
Monoisotopic: 372.023848262 - Chemical Formula
- C17H12N2O4S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlycylpeptide N-tetradecanoyltransferase 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.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 nitrophenols. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Phenols
- Sub Class
- Nitrophenols
- Direct Parent
- Nitrophenols
- Alternative Parents
- Nitrobenzenes / Nitroaromatic compounds / 1-hydroxy-4-unsubstituted benzenoids / Thiazolidinethiones / Cyclic dithiocarbamic acid esters / Propargyl-type 1,3-dipolar organic compounds / Azacyclic compounds / Carboxylic acids and derivatives / Organic oxoazanium compounds / Organic oxides show 6 more
- Substituents
- 1-hydroxy-4-unsubstituted benzenoid / Allyl-type 1,3-dipolar organic compound / Aromatic heteromonocyclic compound / Azacycle / C-nitro compound / Carbonyl group / Carboxylic acid derivative / Cyclic dithiocarbamic acid ester / Dithiocarbamic acid ester / Hydrocarbon derivative show 19 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- C-nitro compound, thiazolidinone (CHEBI:42848)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZTWBCEZQPRYIGY-ZROIWOOFSA-N
- InChI
- InChI=1S/C17H12N2O4S2/c20-15-12(7-4-8-13(15)19(22)23)9-14-16(21)18(17(24)25-14)10-11-5-2-1-3-6-11/h1-9,20H,10H2/b14-9-
- IUPAC Name
- (5Z)-3-benzyl-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
- SMILES
- OC1=C(\C=C2/SC(=S)N(CC3=CC=CC=C3)C2=O)C=CC=C1[N+]([O-])=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5726921
- PubChem Substance
- 99444309
- ChemSpider
- 4661060
- ZINC
- ZINC000016479722
- PDBe Ligand
- GN8
- PDB Entries
- 2p6f
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 0.00303 mg/mL ALOGPS logP 3.64 ALOGPS logP 4.32 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 6.49 Chemaxon pKa (Strongest Basic) -4.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 83.68 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 102.02 m3·mol-1 Chemaxon Polarizability 36.93 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 + 0.8249 Blood Brain Barrier + 0.7675 Caco-2 permeable - 0.5724 P-glycoprotein substrate Non-substrate 0.6977 P-glycoprotein inhibitor I Non-inhibitor 0.8097 P-glycoprotein inhibitor II Non-inhibitor 0.6823 Renal organic cation transporter Non-inhibitor 0.8282 CYP450 2C9 substrate Non-substrate 0.7812 CYP450 2D6 substrate Non-substrate 0.8244 CYP450 3A4 substrate Non-substrate 0.5377 CYP450 1A2 substrate Non-inhibitor 0.6343 CYP450 2C9 inhibitor Inhibitor 0.6289 CYP450 2D6 inhibitor Non-inhibitor 0.8717 CYP450 2C19 inhibitor Inhibitor 0.5763 CYP450 3A4 inhibitor Inhibitor 0.5203 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.759 Ames test AMES toxic 0.6769 Carcinogenicity Non-carcinogens 0.6492 Biodegradation Not ready biodegradable 0.9409 Rat acute toxicity 2.5714 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.836 hERG inhibition (predictor II) Non-inhibitor 0.7735
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets

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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Glycylpeptide n-tetradecanoyltransferase activity
- Specific Function
- Adds a myristoyl group to the N-terminal glycine residue of certain cellular and viral proteins.
- Gene Name
- NMT2
- Uniprot ID
- O60551
- Uniprot Name
- Glycylpeptide N-tetradecanoyltransferase 2
- Molecular Weight
- 56979.755 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 21:26 / Updated at June 12, 2020 16:52