[(5R)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
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Identification
- Generic Name
- [(5R)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
- DrugBank Accession Number
- DB06998
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 499.195
Monoisotopic: 496.860189205 - Chemical Formula
- C14H13Br2NO5S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDNA polymerase III subunit beta Not Available Escherichia coli (strain K12) - 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 alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Alpha amino acids and derivatives
- Alternative Parents
- Phenoxy compounds / Phenol ethers / O-bromophenols / M-bromophenols / Alkyl aryl ethers / Bromobenzenes / Thiazolidinethiones / Aryl bromides / Cyclic dithiocarbamic acid esters / Azacyclic compounds show 9 more
- Substituents
- 2-bromophenol / 2-halophenol / 3-bromophenol / 3-halophenol / Alkyl aryl ether / Alpha-amino acid or derivatives / Aromatic heteromonocyclic compound / Aryl bromide / Aryl halide / Azacycle show 26 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ABQHPGHMYXJJIV-MRVPVSSYSA-N
- InChI
- InChI=1S/C14H13Br2NO5S2/c1-2-22-7-3-6(10(15)11(16)12(7)20)4-8-13(21)17(5-9(18)19)14(23)24-8/h3,8,20H,2,4-5H2,1H3,(H,18,19)/t8-/m1/s1
- IUPAC Name
- 2-[(5R)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
- SMILES
- [H][C@]1(CC2=C(Br)C(Br)=C(O)C(OCC)=C2)SC(=S)N(CC(O)=O)C1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24860533
- PubChem Substance
- 99443469
- ChemSpider
- 25057488
- ZINC
- ZINC000053683767
- PDBe Ligand
- 322
- PDB Entries
- 3d1g
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 0.00671 mg/mL ALOGPS logP 4.14 ALOGPS logP 3.97 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 2.3 Chemaxon pKa (Strongest Basic) -4.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 87.07 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 102.06 m3·mol-1 Chemaxon Polarizability 40.06 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.5676 Blood Brain Barrier - 0.5653 Caco-2 permeable - 0.5928 P-glycoprotein substrate Non-substrate 0.5445 P-glycoprotein inhibitor I Non-inhibitor 0.8314 P-glycoprotein inhibitor II Non-inhibitor 0.8472 Renal organic cation transporter Non-inhibitor 0.8539 CYP450 2C9 substrate Non-substrate 0.8366 CYP450 2D6 substrate Non-substrate 0.8287 CYP450 3A4 substrate Non-substrate 0.5706 CYP450 1A2 substrate Non-inhibitor 0.6007 CYP450 2C9 inhibitor Inhibitor 0.5285 CYP450 2D6 inhibitor Non-inhibitor 0.8422 CYP450 2C19 inhibitor Non-inhibitor 0.5053 CYP450 3A4 inhibitor Non-inhibitor 0.5392 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8577 Ames test Non AMES toxic 0.7399 Carcinogenicity Non-carcinogens 0.8273 Biodegradation Not ready biodegradable 0.9735 Rat acute toxicity 2.5206 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9907 hERG inhibition (predictor II) Non-inhibitor 0.6286
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udj-0000900000-a91299af80586c184df7 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0001900000-aad0f8239bcdfe041673 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0uk9-0002900000-732540023d26fc3b1df4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00b9-6000900000-27641db9cf929f7e339f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fmr-0112900000-7e0e60dc3e6f324eb8b0 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0kmi-2008900000-f2826f1ad5f2664060e7 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]- 179.03514 predictedDeepCCS 1.0 (2019) [M+H]+ 181.39314 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.92169 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsDNA polymerase III subunit beta
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Identical protein binding
- Specific Function
- DNA polymerase III is a complex, multichain enzyme responsible for most of the replicative synthesis in bacteria. This DNA polymerase also exhibits 3' to 5' exonuclease activity. The beta chain is ...
- Gene Name
- dnaN
- Uniprot ID
- P0A988
- Uniprot Name
- DNA polymerase III subunit beta
- Molecular Weight
- 40586.255 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 21:18 / Updated at June 12, 2020 16:52