(5S)-2-(Cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4(5H)-one
Identification
- Name
- (5S)-2-(Cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4(5H)-one
- Accession Number
- DB07866
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (5S)-2-(Cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4(5H)-one (DB07866)
- Weight
- Average: 282.445
Monoisotopic: 282.176584154 - Chemical Formula
- C15H26N2OS
- Synonyms
- Not Available
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- 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
Learn about our commercial Adverse Effects data.
Learn More- 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
Products
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
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[[email protected]]1(C)SC(NC2CCCCCCC2)=NC1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24866443
- PubChem Substance
- 99444337
- ChemSpider
- 25056984
- ZINC
- ZINC000014978727
- PDBe Ligand
- H11
- PDB Entries
- 3byz
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 0.0272 mg/mL ALOGPS logP 4.63 ALOGPS logP 4.27 ChemAxon logS -4 ALOGPS pKa (Strongest Acidic) 18.88 ChemAxon pKa (Strongest Basic) 0.38 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 80.84 m3·mol-1 ChemAxon Polarizability 32.8 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 + 0.9743 Blood Brain Barrier + 0.9759 Caco-2 permeable - 0.5616 P-glycoprotein substrate Substrate 0.5742 P-glycoprotein inhibitor I Non-inhibitor 0.6453 P-glycoprotein inhibitor II Non-inhibitor 0.5963 Renal organic cation transporter Non-inhibitor 0.8031 CYP450 2C9 substrate Non-substrate 0.7426 CYP450 2D6 substrate Non-substrate 0.8203 CYP450 3A4 substrate Non-substrate 0.5244 CYP450 1A2 substrate Non-inhibitor 0.6543 CYP450 2C9 inhibitor Inhibitor 0.5 CYP450 2D6 inhibitor Non-inhibitor 0.8408 CYP450 2C19 inhibitor Inhibitor 0.5455 CYP450 3A4 inhibitor Non-inhibitor 0.791 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5487 Ames test Non AMES toxic 0.705 Carcinogenicity Non-carcinogens 0.9021 Biodegradation Not ready biodegradable 0.996 Rat acute toxicity 2.6080 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9798 hERG inhibition (predictor II) Non-inhibitor 0.8628
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
- 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. [PubMed:10592235]
Drug created on September 15, 2010 15:26 / Updated on June 12, 2020 10:52
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
![]({"CS-Molecular-Health-1.jpg":"/assets/ads/CS-Molecular-Health-1-19e76f023997d5ac198da2cb9976457f7b9ba733f0ea8a780fe21191c759e8fa.jpg","Drug-Dev-2.jpg":"/assets/ads/Drug-Dev-2-7c3039d93245f493c23278efbf759e4f933848a676262d579087d5cc516af179.jpg","Drug-Search-3.jpg":"/assets/ads/Drug-Search-3-7346c33d2133f62b46cbfbbe2b666e78f955c6847e242692c6081fec37c4d10d.jpg","PM-3.jpg":"/assets/ads/PM-3-13494ac4c996d71619127a11f685681418d4280832dec162c0b2c9c8bc2eda50.jpg","OD-Webinar-1.jpg":"/assets/ads/OD-Webinar-1-f9357f6d57fef5e411aa1c0439ef46c86d9151214434659d096eeed6407b799b.jpg","DDI-3.jpg":"/assets/ads/DDI-3-12808cf864d540ad43757b10b08fc52ae93e793b0c6e81345555187b2840ad09.jpg","EMR-2.jpg":"/assets/ads/EMR-2-adacf8de3f42cb06d6676d06fce611c29781db6ad30776cd18b72a7d8e69f0c8.jpg","Covid.jpg":"/assets/ads/Covid-eed8f17668b0308db62ce3c656f5e2f562376e9185ae08dda5ce6ed9ab0bbd1f.jpg","CS-Molecular-Health-2.jpg":"/assets/ads/CS-Molecular-Health-2-22f41f94b3f87e44a1dcaa8f6c03dc411ab69558efd4f3148ff9bb6adaa956dc.jpg","PM-5.jpg":"/assets/ads/PM-5-d0dc031e0fa0d0097d912eff07b7e80b27b867264dd5b055e379a57bfa2a8723.jpg","DDI-4.jpg":"/assets/ads/DDI-4-313b9c374b937fd78bb2ade652b9b030abb9e6cb90efd35833f793e384e8185b.jpg","Discover-1.jpg":"/assets/ads/Discover-1-b48ae6a3872eeb442f4c22a9a1d867428c83a917ec78a8c3ff4e02f84c5d4fef.jpg","Discover-2.jpg":"/assets/ads/Discover-2-6e7759998ee0fdc234cd84eea962f2480f0c7dafadabd785924918420decb102.jpg","Repurpose-1.jpg":"/assets/ads/Repurpose-1-265fbec40f0eac18d51d3ec4f558c10cb623d834ea75e0296259e458b72ee6d4.jpg","Repurpose-2.jpg":"/assets/ads/Repurpose-2-d12bd1d18b92d36eab60e71e6fd59acf04ef60a53783570e11eef397a0e0f4f5.jpg","PM-6.jpg":"/assets/ads/PM-6-3ae66e41f7ae1e851a0910be89141cf2533509b46df6379464efc885d5ee2f07.jpg","Drug-Search-4.jpg":"/assets/ads/Drug-Search-4-2a9102bd41f16e8c40c9d8044d1dcb6f206ff80107cc269aa83d02ea683bc829.jpg","DDI-5.jpg":"/assets/ads/DDI-5-fa1c287946f4044094c723161577cb5ac631f9cd1217446e510dc79ace6cb94e.jpg","TH-1.jpg":"/assets/ads/TH-1-55a9077bb39e8c38a68c67b555b8091d21a9d41b1c21c7daed3fe53e6f9f3c97.jpg","TH-2.jpg":"/assets/ads/TH-2-1d488747fa4af00ab970a48dba0b228b054d166aa22c1760a310e2b72dd22589.jpg"})
Stay in the know!
As part of our commitment to providing the most up-to-date drug information, we will be releasing #DrugBankUpdates with our newly added curated drug pages.
#DrugBankUpdates