NAV

(5S)-2-(Cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4(5H)-one

Identification

Generic Name
(5S)-2-(Cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4(5H)-one
DrugBank Accession Number
DB07866
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 282.445
Monoisotopic: 282.176584154
Chemical Formula
C15H26N2OS
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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
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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 thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azolines
Sub Class
Thiazolines
Direct Parent
Thiazolines
Alternative Parents
N-acylimines / Isothioureas / Propargyl-type 1,3-dipolar organic compounds / Carboxylic acids and derivatives / Carboximidamides / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboximidamide / Carboxylic acid derivative / Hydrocarbon derivative / Isothiourea / Meta-thiazoline / N-acylimine / Organic 1,3-dipolar compound
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
SBTHYUAUBLEDJY-HNNXBMFYSA-N
InChI
InChI=1S/C15H26N2OS/c1-3-11-15(2)13(18)17-14(19-15)16-12-9-7-5-4-6-8-10-12/h12H,3-11H2,1-2H3,(H,16,17,18)/t15-/m0/s1
IUPAC Name
(5S)-2-(cyclooctylamino)-5-methyl-5-propyl-4,5-dihydro-1,3-thiazol-4-one
SMILES
CCC[C@]1(C)SC(NC2CCCCCCC2)=NC1=O

References

General References
Not Available
PubChem Compound
24866443
PubChem Substance
99444337
ChemSpider
25056984
ZINC
ZINC000014978727
PDBe Ligand
H11
PDB Entries
3byz

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 Solubility0.0272 mg/mLALOGPS
logP4.63ALOGPS
logP4.27Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)18.88Chemaxon
pKa (Strongest Basic)0.38Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area41.46 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity80.84 m3·mol-1Chemaxon
Polarizability32.8 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9743
Blood Brain Barrier+0.9759
Caco-2 permeable-0.5616
P-glycoprotein substrateSubstrate0.5742
P-glycoprotein inhibitor INon-inhibitor0.6453
P-glycoprotein inhibitor IINon-inhibitor0.5963
Renal organic cation transporterNon-inhibitor0.8031
CYP450 2C9 substrateNon-substrate0.7426
CYP450 2D6 substrateNon-substrate0.8203
CYP450 3A4 substrateNon-substrate0.5244
CYP450 1A2 substrateNon-inhibitor0.6543
CYP450 2C9 inhibitorInhibitor0.5
CYP450 2D6 inhibitorNon-inhibitor0.8408
CYP450 2C19 inhibitorInhibitor0.5455
CYP450 3A4 inhibitorNon-inhibitor0.791
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5487
Ames testNon AMES toxic0.705
CarcinogenicityNon-carcinogens0.9021
BiodegradationNot ready biodegradable0.996
Rat acute toxicity2.6080 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9798
hERG inhibition (predictor II)Non-inhibitor0.8628
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-MSsplash10-0ik9-3790000000-0fda28e0e7812b21e2e5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-acc29f71002bb0199d70
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-003r-0790000000-4a4ca31136cf1486239d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-053r-0930000000-9fd553729ce7df9d4898
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05ir-0920000000-f010df19fc83b3f51e7b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03fr-2910000000-4ad81181e98589600a08
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fry-9560000000-b545aa34f24370954368
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-172.1849
predicted
DeepCCS 1.0 (2019)
[M+H]+174.54292
predicted
DeepCCS 1.0 (2019)
[M+Na]+180.63618
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Corticosteroid 11-beta-dehydrogenase isozyme 1
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. [Article]

Drug created at September 15, 2010 21:26 / Updated at June 12, 2020 16:52