(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one
Identification
- Generic Name
- (5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one
- DrugBank Accession Number
- DB07310
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one (DB07310)
- Weight
- Average: 320.306
Monoisotopic: 320.060646526 - Chemical Formula
- C13H12F4N2OS
- 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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCorticosteroid 11-beta-dehydrogenase isozyme 1 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.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 fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Halobenzenes
- Direct Parent
- Fluorobenzenes
- Alternative Parents
- Aryl fluorides / Thiazolines / N-acylimines / Isothioureas / Propargyl-type 1,3-dipolar organic compounds / Carboxylic acids and derivatives / Carboximidamides / Azacyclic compounds / Organopnictogen compounds / Organofluorides show 4 more
- Substituents
- Alkyl fluoride / Alkyl halide / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Carbonyl group / Carboximidamide / Carboxylic acid derivative / Fluorobenzene show 15 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
- KNHNFKZUNFPPQE-MADCSZMMSA-N
- InChI
- InChI=1S/C13H12F4N2OS/c1-7(8-5-3-4-6-9(8)14)18-11-19-10(20)12(2,21-11)13(15,16)17/h3-7H,1-2H3,(H,18,19,20)/t7-,12-/m0/s1
- IUPAC Name
- (5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-4,5-dihydro-1,3-thiazol-4-one
- SMILES
- C[C@H](NC1=NC(=O)[C@](C)(S1)C(F)(F)F)C1=C(F)C=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 16105493
- PubChem Substance
- 99443781
- ChemSpider
- 16788070
- BindingDB
- 13754
- ChEMBL
- CHEMBL218006
- ZINC
- ZINC000014953779
- PDBe Ligand
- A21
- PDB Entries
- 3bzu
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 0.0131 mg/mL ALOGPS logP 3.31 ALOGPS logP 3.5 ChemAxon logS -4.4 ALOGPS pKa (Strongest Acidic) 18.43 ChemAxon pKa (Strongest Basic) -0.52 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 41.46 Å2 ChemAxon Rotatable Bond Count 3 ChemAxon Refractivity 71.45 m3·mol-1 ChemAxon Polarizability 26.67 Å3 ChemAxon Number of Rings 2 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 + 0.9092 Blood Brain Barrier + 0.9383 Caco-2 permeable - 0.5116 P-glycoprotein substrate Non-substrate 0.7245 P-glycoprotein inhibitor I Non-inhibitor 0.7637 P-glycoprotein inhibitor II Non-inhibitor 0.9547 Renal organic cation transporter Non-inhibitor 0.8453 CYP450 2C9 substrate Non-substrate 0.7232 CYP450 2D6 substrate Non-substrate 0.8387 CYP450 3A4 substrate Non-substrate 0.5445 CYP450 1A2 substrate Inhibitor 0.6384 CYP450 2C9 inhibitor Inhibitor 0.5 CYP450 2D6 inhibitor Non-inhibitor 0.9062 CYP450 2C19 inhibitor Inhibitor 0.7196 CYP450 3A4 inhibitor Non-inhibitor 0.7074 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6366 Ames test Non AMES toxic 0.6765 Carcinogenicity Non-carcinogens 0.8352 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.8408 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9951 hERG inhibition (predictor II) Non-inhibitor 0.8376
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- 11-beta-hydroxysteroid dehydrogenase [nad(p)] activity
- Specific Function
- Catalyzes reversibly the conversion of cortisol to the inactive metabolite cortisone. Catalyzes reversibly the conversion of 7-ketocholesterol to 7-beta-hydroxycholesterol. In intact cells, the rea...
- Gene Name
- HSD11B1
- Uniprot ID
- P28845
- Uniprot Name
- Corticosteroid 11-beta-dehydrogenase isozyme 1
- Molecular Weight
- 32400.665 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 21:20 / Updated at June 12, 2020 16:52