(2S)-2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidin-4-one
Star0
Identification
- Generic Name
- (2S)-2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidin-4-one
- DrugBank Accession Number
- DB08236
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 384.675
Monoisotopic: 382.938239645 - Chemical Formula
- C15H11BrClNO2S
- 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
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UActin-related protein 2/3 complex subunit 1B Not Available Humans UActin-related protein 2 Not Available Humans UActin-related protein 3 Not Available Humans UActin-related protein 2/3 complex subunit 2 Not Available Humans UActin-related protein 2/3 complex subunit 3 Not Available Humans UActin-related protein 2/3 complex subunit 4 Not Available Humans UActin-related protein 2/3 complex subunit 5 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. 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 p-chlorophenols. These are chlorophenols carrying a iodine at the C4 position of the benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Phenols
- Sub Class
- Halophenols
- Direct Parent
- P-chlorophenols
- Alternative Parents
- 1-hydroxy-2-unsubstituted benzenoids / Bromobenzenes / Chlorobenzenes / Aryl bromides / Aryl chlorides / Thiazolidines / Tertiary carboxylic acid amides / Lactams / Azacyclic compounds / Dialkylthioethers show 7 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 4-chlorophenol / Aromatic heteromonocyclic compound / Aryl bromide / Aryl chloride / Aryl halide / Azacycle / Bromobenzene / Carbonyl group / Carboxamide group show 20 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
- KEGQNJITMFBVAC-HNNXBMFYSA-N
- InChI
- InChI=1S/C15H11BrClNO2S/c16-10-3-1-2-9(6-10)15-18(14(20)8-21-15)12-7-11(17)4-5-13(12)19/h1-7,15,19H,8H2/t15-/m0/s1
- IUPAC Name
- (2S)-2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidin-4-one
- SMILES
- [H][C@]1(SCC(=O)N1C1=CC(Cl)=CC=C1O)C1=CC=CC(Br)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 44129612
- PubChem Substance
- 99444707
- ChemSpider
- 25058587
- ZINC
- ZINC000002949834
- PDBe Ligand
- N24
- PDB Entries
- 3dxm
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 0.00561 mg/mL ALOGPS logP 4.19 ALOGPS logP 4.25 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 8.11 Chemaxon pKa (Strongest Basic) -6.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 40.54 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 88.55 m3·mol-1 Chemaxon Polarizability 32.98 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 + 0.996 Blood Brain Barrier + 0.9729 Caco-2 permeable + 0.5799 P-glycoprotein substrate Non-substrate 0.8411 P-glycoprotein inhibitor I Non-inhibitor 0.8977 P-glycoprotein inhibitor II Non-inhibitor 0.8312 Renal organic cation transporter Non-inhibitor 0.7287 CYP450 2C9 substrate Non-substrate 0.6807 CYP450 2D6 substrate Non-substrate 0.8255 CYP450 3A4 substrate Substrate 0.6396 CYP450 1A2 substrate Inhibitor 0.5476 CYP450 2C9 inhibitor Inhibitor 0.6615 CYP450 2D6 inhibitor Non-inhibitor 0.8765 CYP450 2C19 inhibitor Inhibitor 0.8837 CYP450 3A4 inhibitor Non-inhibitor 0.9327 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8998 Ames test Non AMES toxic 0.7385 Carcinogenicity Non-carcinogens 0.7908 Biodegradation Not ready biodegradable 0.9613 Rat acute toxicity 2.3367 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.989 hERG inhibition (predictor II) Non-inhibitor 0.6721
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0rka-0739000000-173d8f736583f4ae60a7 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0009000000-ca5a6618e3927e45a6cf Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0019000000-de2cd4d8af05af088a9d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-1009000000-ddd7021fd5f39d74e717 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-1109000000-6f6500b55031e5c4dc38 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0901-0943000000-e6d7e15c9a4edcb2241f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-003r-9222000000-cea0996f848092f64e26 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]- 166.27188 predictedDeepCCS 1.0 (2019) [M+H]+ 168.62987 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.24716 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Structural constituent of cytoskeleton
- Specific Function
- Functions as component of the Arp2/3 complex which is involved in regulation of actin polymerization and together with an activating nucleation-promoting factor (NPF) mediates the formation of bran...
- Gene Name
- ARPC1B
- Uniprot ID
- O15143
- Uniprot Name
- Actin-related protein 2/3 complex subunit 1B
- Molecular Weight
- 40949.415 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]
2. DetailsActin-related protein 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Structural constituent of cytoskeleton
- Specific Function
- Functions as ATP-binding component of the Arp2/3 complex which is involved in regulation of actin polymerization and together with an activating nucleation-promoting factor (NPF) mediates the forma...
- Gene Name
- ACTR2
- Uniprot ID
- P61160
- Uniprot Name
- Actin-related protein 2
- Molecular Weight
- 44760.475 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]
3. DetailsActin-related protein 3
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Structural constituent of cytoskeleton
- Specific Function
- Functions as ATP-binding component of the Arp2/3 complex which is involved in regulation of actin polymerization and together with an activating nucleation-promoting factor (NPF) mediates the forma...
- Gene Name
- ACTR3
- Uniprot ID
- P61158
- Uniprot Name
- Actin-related protein 3
- Molecular Weight
- 47370.805 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Structural constituent of cytoskeleton
- Specific Function
- Functions as actin-binding component of the Arp2/3 complex which is involved in regulation of actin polymerization and together with an activating nucleation-promoting factor (NPF) mediates the for...
- Gene Name
- ARPC2
- Uniprot ID
- O15144
- Uniprot Name
- Actin-related protein 2/3 complex subunit 2
- Molecular Weight
- 34332.745 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Structural constituent of cytoskeleton
- Specific Function
- Functions as component of the Arp2/3 complex which is involved in regulation of actin polymerization and together with an activating nucleation-promoting factor (NPF) mediates the formation of bran...
- Gene Name
- ARPC3
- Uniprot ID
- O15145
- Uniprot Name
- Actin-related protein 2/3 complex subunit 3
- Molecular Weight
- 20546.505 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Structural constituent of cytoskeleton
- Specific Function
- Functions as actin-binding component of the Arp2/3 complex which is involved in regulation of actin polymerization and together with an activating nucleation-promoting factor (NPF) mediates the for...
- Gene Name
- ARPC4
- Uniprot ID
- P59998
- Uniprot Name
- Actin-related protein 2/3 complex subunit 4
- Molecular Weight
- 19666.845 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Structural constituent of cytoskeleton
- Specific Function
- Functions as component of the Arp2/3 complex which is involved in regulation of actin polymerization and together with an activating nucleation-promoting factor (NPF) mediates the formation of bran...
- Gene Name
- ARPC5
- Uniprot ID
- O15511
- Uniprot Name
- Actin-related protein 2/3 complex subunit 5
- Molecular Weight
- 16320.29 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