4-Amino-2-[(3-chlorophenyl)amino]-5-(4-fluorobenzoyl)-1,3-thiazol-3-ium
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Identification
- Generic Name
- 4-Amino-2-[(3-chlorophenyl)amino]-5-(4-fluorobenzoyl)-1,3-thiazol-3-ium
- DrugBank Accession Number
- DB07489
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 348.802
Monoisotopic: 348.037363623 - Chemical Formula
- C16H12ClFN3OS
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCasein kinase I isoform gamma-3 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 aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbonyl compounds
- Direct Parent
- Aryl-phenylketones
- Alternative Parents
- 2,4,5-trisubstituted thiazoles / Aniline and substituted anilines / Benzoyl derivatives / Chlorobenzenes / Fluorobenzenes / 2-amino-1,3-thiazoles / Aryl chlorides / Aryl fluorides / Vinylogous amides / Heteroaromatic compounds show 9 more
- Substituents
- 1,3-thiazol-2-amine / 1,3-thiazolamine / 2,4,5-trisubstituted 1,3-thiazole / Amine / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Aryl chloride / Aryl fluoride / Aryl halide / Aryl-phenylketone show 23 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- organofluorine compound, 1,3-thiazole, monochlorobenzenes (CHEBI:47267)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- WWGPTHOMFHDEEC-UHFFFAOYSA-O
- InChI
- InChI=1S/C16H11ClFN3OS/c17-10-2-1-3-12(8-10)20-16-21-15(19)14(23-16)13(22)9-4-6-11(18)7-5-9/h1-8H,19H2,(H,20,21)/p+1
- IUPAC Name
- 4-amino-2-[(3-chlorophenyl)amino]-5-(4-fluorobenzoyl)-1,3-thiazol-3-ium
- SMILES
- [H]N([H])C1=C(SC(N([H])C2=CC(Cl)=CC=C2)=[N+]1[H])C(=O)C1=CC=C(F)C=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 2izs
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 0.000674 mg/mL ALOGPS logP 1.87 ALOGPS logP 5.51 Chemaxon logS -5.8 ALOGPS pKa (Strongest Acidic) 12.12 Chemaxon pKa (Strongest Basic) 1.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 69.26 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 99.5 m3·mol-1 Chemaxon Polarizability 34 Å3 Chemaxon Number of Rings 3 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 + 0.8498 Blood Brain Barrier + 0.9333 Caco-2 permeable - 0.5625 P-glycoprotein substrate Non-substrate 0.7945 P-glycoprotein inhibitor I Non-inhibitor 0.8226 P-glycoprotein inhibitor II Non-inhibitor 0.7351 Renal organic cation transporter Non-inhibitor 0.8251 CYP450 2C9 substrate Non-substrate 0.7569 CYP450 2D6 substrate Non-substrate 0.8688 CYP450 3A4 substrate Non-substrate 0.7116 CYP450 1A2 substrate Inhibitor 0.8204 CYP450 2C9 inhibitor Inhibitor 0.5185 CYP450 2D6 inhibitor Non-inhibitor 0.7952 CYP450 2C19 inhibitor Inhibitor 0.6875 CYP450 3A4 inhibitor Inhibitor 0.5 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.823 Ames test Non AMES toxic 0.5405 Carcinogenicity Non-carcinogens 0.8416 Biodegradation Not ready biodegradable 0.9907 Rat acute toxicity 2.8346 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9718 hERG inhibition (predictor II) Non-inhibitor 0.7233
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-3912000000-b55338d5b7d613864f75 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]- 175.39532 predictedDeepCCS 1.0 (2019) [M+H]+ 177.75331 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.81328 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCasein kinase I isoform gamma-3
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Serine/threonine-protein kinase. Casein kinases are operationally defined by their preferential utilization of acidic proteins such as caseins as substrates. It can phosphorylate a large number of ...
- Gene Name
- CSNK1G3
- Uniprot ID
- Q9Y6M4
- Uniprot Name
- Casein kinase I isoform gamma-3
- Molecular Weight
- 51388.15 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 21:22 / Updated at June 12, 2020 16:52