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Identification
- Generic Name
- N-{3-[(E)-(tert-butoxyimino)methyl]-4-chlorophenyl}-2-methylfuran-3-carbimidothioic acid
- DrugBank Accession Number
- DB08680
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-{3-[(E)-(tert-butoxyimino)methyl]-4-chlorophenyl}-2-methylfuran-3-carbimidothioic acid (DB08680)
- Weight
- Average: 350.863
Monoisotopic: 350.085576259 - Chemical Formula
- C17H19ClN2O2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UGag-Pol polyprotein Not Available - 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 chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Halobenzenes
- Direct Parent
- Chlorobenzenes
- Alternative Parents
- Aryl chlorides / Thioamides / Heteroaromatic compounds / Furans / Thiocarboxylic acid amides / Oxacyclic compounds / Thiocarbonyl compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds show 2 more
- Substituents
- Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Chlorobenzene / Furan / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxygen compound / Organochloride show 10 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- furans, thiocarboxamide, monochlorobenzenes (CHEBI:47715)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 9ES58KV6YB
- CAS number
- 172998-57-1
- InChI Key
- PLGIIOKXCKDKEU-VXLYETTFSA-N
- InChI
- InChI=1S/C17H19ClN2O2S/c1-11-14(7-8-21-11)16(23)20-13-5-6-15(18)12(9-13)10-19-22-17(2,3)4/h5-10H,1-4H3,(H,20,23)/b19-10+
- IUPAC Name
- N-{3-[(1E)-[(tert-butoxy)imino]methyl]-4-chlorophenyl}-2-methylfuran-3-carbothioamide
- SMILES
- CC1=C(C=CO1)C(=S)NC1=CC(\C=N\OC(C)(C)C)=C(Cl)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9554696
- PubChem Substance
- 99445151
- ChemSpider
- 7832704
- ChEMBL
- CHEMBL99965
- ZINC
- ZINC000006483660
- PDBe Ligand
- UC2
- PDB Entries
- 1rt5
Clinical Trials
- Clinical Trials
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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 0.00843 mg/mL ALOGPS logP 5.11 ALOGPS logP 5.05 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 10.87 Chemaxon pKa (Strongest Basic) 2.52 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 46.76 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 100.74 m3·mol-1 Chemaxon Polarizability 36.85 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9932 Blood Brain Barrier + 0.9385 Caco-2 permeable + 0.5 P-glycoprotein substrate Non-substrate 0.8355 P-glycoprotein inhibitor I Inhibitor 0.6489 P-glycoprotein inhibitor II Non-inhibitor 0.6565 Renal organic cation transporter Non-inhibitor 0.8603 CYP450 2C9 substrate Non-substrate 0.7312 CYP450 2D6 substrate Non-substrate 0.8103 CYP450 3A4 substrate Substrate 0.5671 CYP450 1A2 substrate Inhibitor 0.7409 CYP450 2C9 inhibitor Inhibitor 0.6351 CYP450 2D6 inhibitor Non-inhibitor 0.8407 CYP450 2C19 inhibitor Inhibitor 0.8221 CYP450 3A4 inhibitor Non-inhibitor 0.5629 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9338 Ames test Non AMES toxic 0.6462 Carcinogenicity Carcinogens 0.6009 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.7546 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9605 hERG inhibition (predictor II) Non-inhibitor 0.8115
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-9231000000-8d0af8b3625c609b598c Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0fb9-2948000000-3fc3895e4aa287fa188c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-016s-0159000000-988b2c80eab7ece5bd4d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0007-8290000000-313210da557d520f6394 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ftb-1489000000-bd83a6cd46d5577ab4d4 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9232000000-bc9b7da6e60631277c3a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0290000000-38e558843cd15b6db611 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]- 186.10207 predictedDeepCCS 1.0 (2019) [M+H]+ 188.46007 predictedDeepCCS 1.0 (2019) [M+Na]+ 195.19862 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Not Available
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
- Gene Name
- gag-pol
- Uniprot ID
- P04585
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 162041.05 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 21:33 / Updated at June 12, 2020 16:52