NAV

2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide

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
3D
Similar Structures
Weight
Average: 395.904
Monoisotopic: 395.107039982
Chemical Formula
C18H22ClN3O3S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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
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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 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
PubChem Compound
11545694
PubChem Substance
99443527
ChemSpider
9720473
BindingDB
29841
ChEMBL
CHEMBL495597
ZINC
ZINC000034660905
PDBe Ligand
3G4
PDB Entries
3g49

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 Solubility0.0837 mg/mLALOGPS
logP3.23ALOGPS
logP3.33Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)6.8Chemaxon
pKa (Strongest Basic)-0.32Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area79.37 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity102.94 m3·mol-1Chemaxon
Polarizability40.4 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9895
Blood Brain Barrier+0.8348
Caco-2 permeable-0.6242
P-glycoprotein substrateSubstrate0.5073
P-glycoprotein inhibitor INon-inhibitor0.6773
P-glycoprotein inhibitor IINon-inhibitor0.7052
Renal organic cation transporterNon-inhibitor0.761
CYP450 2C9 substrateNon-substrate0.5744
CYP450 2D6 substrateNon-substrate0.7993
CYP450 3A4 substrateSubstrate0.5272
CYP450 1A2 substrateNon-inhibitor0.6496
CYP450 2C9 inhibitorInhibitor0.614
CYP450 2D6 inhibitorNon-inhibitor0.7539
CYP450 2C19 inhibitorInhibitor0.6453
CYP450 3A4 inhibitorInhibitor0.7299
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8464
Ames testNon AMES toxic0.68
CarcinogenicityNon-carcinogens0.6451
BiodegradationNot ready biodegradable0.9955
Rat acute toxicity2.5335 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9171
hERG inhibition (predictor II)Non-inhibitor0.5179
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dj-0009000000-36a6fb6618e8e2f01fac
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-121d2d48021724fd5e3a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dr-0509000000-ce34a6a35361034413da
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-1129000000-65462c209b8517a31926
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0903000000-9f2cbca00f6dd26ac63f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-5933000000-7b5c8a73e238eb3b4d53
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]-186.34065
predicted
DeepCCS 1.0 (2019)
[M+H]+188.69865
predicted
DeepCCS 1.0 (2019)
[M+Na]+195.54317
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 21:18 / Updated at June 12, 2020 16:52