(5S)-2-{[(1S)-1-(4-Fluorophenyl)ethyl]amino}-5-(2-hydroxy-2-propanyl)-5-methyl-1,3-thiazol-4(5H)-one

Identification

Name
(5S)-2-{[(1S)-1-(4-Fluorophenyl)ethyl]amino}-5-(2-hydroxy-2-propanyl)-5-methyl-1,3-thiazol-4(5H)-one
Accession Number
DB07017
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 310.387
Monoisotopic: 310.115126757
Chemical Formula
C15H19FN2O2S
Synonyms
Not Available

Pharmacology

Pharmacology
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Indication
Not Available
Contraindications & Blackbox Warnings
Contraindications
Contraindications & Blackbox Warnings
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCorticosteroid 11-beta-dehydrogenase isozyme 1Not AvailableHumans
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
Medicalerrors
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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 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 / Tertiary alcohols / N-acylimines / Isothioureas / Propargyl-type 1,3-dipolar organic compounds / Carboxylic acids and derivatives / Carboximidamides / Azacyclic compounds / Organopnictogen compounds
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Substituents
Alcohol / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Carbonyl group / Carboximidamide / Carboxylic acid derivative / Fluorobenzene / Hydrocarbon derivative
show 15 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
HYVZYASDRIAOPU-BJOHPYRUSA-N
InChI
InChI=1S/C15H19FN2O2S/c1-9(10-5-7-11(16)8-6-10)17-13-18-12(19)15(4,21-13)14(2,3)20/h5-9,20H,1-4H3,(H,17,18,19)/t9-,15+/m0/s1
IUPAC Name
(5S)-2-{[(1S)-1-(4-fluorophenyl)ethyl]amino}-5-(2-hydroxypropan-2-yl)-5-methyl-4,5-dihydro-1,3-thiazol-4-one
SMILES
C[C@H](NC1=NC(=O)[C@@](C)(S1)C(C)(C)O)C1=CC=C(F)C=C1

References

General References
Not Available
PubChem Compound
25023710
PubChem Substance
99443488
ChemSpider
24690255
BindingDB
50273458
ChEMBL
CHEMBL455907
ZINC
ZINC000039205342
PDBe Ligand
352
PDB Entries
3ey4

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 Solubility0.0622 mg/mLALOGPS
logP2.65ALOGPS
logP2.55ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)14.19ChemAxon
pKa (Strongest Basic)-0.28ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area61.69 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity81.35 m3·mol-1ChemAxon
Polarizability31.01 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9457
Blood Brain Barrier+0.7235
Caco-2 permeable-0.5539
P-glycoprotein substrateNon-substrate0.6661
P-glycoprotein inhibitor INon-inhibitor0.7705
P-glycoprotein inhibitor IINon-inhibitor0.8282
Renal organic cation transporterNon-inhibitor0.886
CYP450 2C9 substrateNon-substrate0.7485
CYP450 2D6 substrateNon-substrate0.8089
CYP450 3A4 substrateNon-substrate0.5085
CYP450 1A2 substrateNon-inhibitor0.6527
CYP450 2C9 inhibitorInhibitor0.5666
CYP450 2D6 inhibitorNon-inhibitor0.9149
CYP450 2C19 inhibitorInhibitor0.5644
CYP450 3A4 inhibitorNon-inhibitor0.7987
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5691
Ames testNon AMES toxic0.778
CarcinogenicityNon-carcinogens0.6806
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6181 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9963
hERG inhibition (predictor II)Non-inhibitor0.8538
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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

Drugtargets
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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
  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 21:18 / Updated on June 12, 2020 16:52