Identification
- Generic Name
- 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide
- DrugBank Accession Number
- DB07056
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide (DB07056)
- Weight
- Average: 395.904
Monoisotopic: 395.107039982 - Chemical Formula
- C18H22ClN3O3S
- 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
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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 benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzenesulfonamides
- Direct Parent
- Benzenesulfonamides
- Alternative Parents
- Benzenesulfonyl compounds / Toluenes / Chlorobenzenes / Pyridines and derivatives / Organosulfonamides / Aryl chlorides / Imidolactams / Tertiary carboxylic acid amides / Aminosulfonyl compounds / Heteroaromatic compounds show 7 more
- Substituents
- Aminosulfonyl compound / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Carbonyl group / Carboxamide group / Carboxylic acid derivative show 22 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
- JNWQLOFSMUGRNY-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H22ClN3O3S/c1-4-22(5-2)18(23)12-14-8-6-11-17(20-14)21-26(24,25)16-10-7-9-15(19)13(16)3/h6-11H,4-5,12H2,1-3H3,(H,20,21)
- IUPAC Name
- 2-[6-(3-chloro-2-methylbenzenesulfonamido)pyridin-2-yl]-N,N-diethylacetamide
- SMILES
- CCN(CC)C(=O)CC1=CC=CC(NS(=O)(=O)C2=C(C)C(Cl)=CC=C2)=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11545694
- PubChem Substance
- 99443527
- ChemSpider
- 9720473
- BindingDB
- 29841
- ChEMBL
- CHEMBL495597
- ZINC
- ZINC000034660905
- PDBe Ligand
- 3G4
- PDB Entries
- 3g49
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 0.0837 mg/mL ALOGPS logP 3.23 ALOGPS logP 3.33 ChemAxon logS -3.7 ALOGPS pKa (Strongest Acidic) 6.8 ChemAxon pKa (Strongest Basic) -0.32 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 79.37 Å2 ChemAxon Rotatable Bond Count 6 ChemAxon Refractivity 102.94 m3·mol-1 ChemAxon Polarizability 40.4 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 + 0.9895 Blood Brain Barrier + 0.8348 Caco-2 permeable - 0.6242 P-glycoprotein substrate Substrate 0.5073 P-glycoprotein inhibitor I Non-inhibitor 0.6773 P-glycoprotein inhibitor II Non-inhibitor 0.7052 Renal organic cation transporter Non-inhibitor 0.761 CYP450 2C9 substrate Non-substrate 0.5744 CYP450 2D6 substrate Non-substrate 0.7993 CYP450 3A4 substrate Substrate 0.5272 CYP450 1A2 substrate Non-inhibitor 0.6496 CYP450 2C9 inhibitor Inhibitor 0.614 CYP450 2D6 inhibitor Non-inhibitor 0.7539 CYP450 2C19 inhibitor Inhibitor 0.6453 CYP450 3A4 inhibitor Inhibitor 0.7299 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8464 Ames test Non AMES toxic 0.68 Carcinogenicity Non-carcinogens 0.6451 Biodegradation Not ready biodegradable 0.9955 Rat acute toxicity 2.5335 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9171 hERG inhibition (predictor II) Non-inhibitor 0.5179
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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 21:18 / Updated at June 12, 2020 16:52