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

Identification

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Name
2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide
Accession Number
DB07056
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 395.904
Monoisotopic: 395.107039982
Chemical Formula
C18H22ClN3O3S
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
11545694
PubChem Substance
99443527
ChemSpider
9720473
BindingDB
29841
ChEMBL
CHEMBL495597
HET
3G4
PDB Entries
3g49

Clinical Trials

Clinical Trials
Not Available

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)1.68ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area79.37 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity102.94 m3·mol-1ChemAxon
Polarizability40.28 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/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

Taxonomy

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
Benzenesulfonamide / Benzenesulfonyl group / Chlorobenzene / Halobenzene / Toluene / Aryl chloride / Aryl halide / Pyridine / Organosulfonic acid amide / Imidolactam
show 22 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
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
  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 15:18 / Updated on June 04, 2019 06:33