O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-bromophenyl)thiocarbamate
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Identification
- Generic Name
- O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-bromophenyl)thiocarbamate
- DrugBank Accession Number
- DB08281
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 405.266
Monoisotopic: 403.983025629 - Chemical Formula
- C17H13BrN2O3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
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 phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Isoindoles and derivatives
- Sub Class
- Isoindolines
- Direct Parent
- Phthalimides
- Alternative Parents
- Isoindoles / Bromobenzenes / N-substituted carboxylic acid imides / Aryl bromides / Thiocarbamic acid esters / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organobromides show 2 more
- Substituents
- Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Azacycle / Benzenoid / Bromobenzene / Carboxylic acid derivative / Carboxylic acid imide / Carboxylic acid imide, n-substituted / Halobenzene show 15 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BDVAWAILQCYMQE-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H13BrN2O3S/c18-11-5-7-12(8-6-11)19-17(24)23-10-9-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-8H,9-10H2,(H,19,24)
- IUPAC Name
- N-(4-bromophenyl)[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethoxy]carbothioamide
- SMILES
- BrC1=CC=C(NC(=S)OCCN2C(=O)C3=C(C=CC=C3)C2=O)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5278689
- PubChem Substance
- 99444752
- ChemSpider
- 4442492
- ChEMBL
- CHEMBL191190
- ZINC
- ZINC000018415445
- PDBe Ligand
- NNB
- PDB Entries
- 2vg6
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 0.00327 mg/mL ALOGPS logP 3.12 ALOGPS logP 4.23 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 6.66 Chemaxon pKa (Strongest Basic) -1.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 58.64 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 100.4 m3·mol-1 Chemaxon Polarizability 36.53 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 + 0.9865 Blood Brain Barrier + 0.9846 Caco-2 permeable - 0.5209 P-glycoprotein substrate Non-substrate 0.6102 P-glycoprotein inhibitor I Inhibitor 0.7462 P-glycoprotein inhibitor II Inhibitor 0.6398 Renal organic cation transporter Non-inhibitor 0.5811 CYP450 2C9 substrate Non-substrate 0.8 CYP450 2D6 substrate Non-substrate 0.8094 CYP450 3A4 substrate Substrate 0.5424 CYP450 1A2 substrate Inhibitor 0.8465 CYP450 2C9 inhibitor Inhibitor 0.7863 CYP450 2D6 inhibitor Non-inhibitor 0.7912 CYP450 2C19 inhibitor Inhibitor 0.8818 CYP450 3A4 inhibitor Inhibitor 0.7061 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9461 Ames test Non AMES toxic 0.6866 Carcinogenicity Non-carcinogens 0.9064 Biodegradation Not ready biodegradable 0.9954 Rat acute toxicity 2.4121 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9113 hERG inhibition (predictor II) Inhibitor 0.6453
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03k9-3950000000-29e02d4c5261bf0f19ed Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0120900000-d8b2b5825e6d1beb2bb9 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-1900000000-84ca409ee1042cdf05ec Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0h9r-0930300000-7d8cc5987ed368b09424 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-2920000000-33ee5e671dcf1bd1009c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01ow-9540000000-c71d3b4de21b78e3c2e8 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0900000000-1324df79130f1af1d141 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]- 176.87692 predictedDeepCCS 1.0 (2019) [M+H]+ 179.23494 predictedDeepCCS 1.0 (2019) [M+Na]+ 185.92836 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGag-Pol polyprotein
- 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
- P03366
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 163287.51 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 21:30 / Updated at June 12, 2020 16:52