[(5R)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid

Identification

Name
[(5R)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
Accession Number
DB06998
Description
Not Available
Type
Small Molecule
Groups
Experimental
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Structure
Thumb
Weight
Average: 499.195
Monoisotopic: 496.860189205
Chemical Formula
C14H13Br2NO5S2
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UDNA polymerase III subunit betaNot AvailableEscherichia 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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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
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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
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Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
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][[email protected]]1(CC2=C(Br)C(Br)=C(O)C(OCC)=C2)SC(=S)N(CC(O)=O)C1=O

References

General References
Not Available
PubChem Compound
24860533
PubChem Substance
99443469
ChemSpider
25057488
ZINC
ZINC000053683767
PDBe Ligand
322
PDB Entries
3d1g

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.00671 mg/mLALOGPS
logP4.14ALOGPS
logP3.97ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)2.3ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area87.07 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity102.06 m3·mol-1ChemAxon
Polarizability40.06 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.5676
Blood Brain Barrier-0.5653
Caco-2 permeable-0.5928
P-glycoprotein substrateNon-substrate0.5445
P-glycoprotein inhibitor INon-inhibitor0.8314
P-glycoprotein inhibitor IINon-inhibitor0.8472
Renal organic cation transporterNon-inhibitor0.8539
CYP450 2C9 substrateNon-substrate0.8366
CYP450 2D6 substrateNon-substrate0.8287
CYP450 3A4 substrateNon-substrate0.5706
CYP450 1A2 substrateNon-inhibitor0.6007
CYP450 2C9 inhibitorInhibitor0.5285
CYP450 2D6 inhibitorNon-inhibitor0.8422
CYP450 2C19 inhibitorNon-inhibitor0.5053
CYP450 3A4 inhibitorNon-inhibitor0.5392
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8577
Ames testNon AMES toxic0.7399
CarcinogenicityNon-carcinogens0.8273
BiodegradationNot ready biodegradable0.9735
Rat acute toxicity2.5206 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9907
hERG inhibition (predictor II)Non-inhibitor0.6286
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:18 / Updated on June 12, 2020 10:52

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