(3,3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone

Identification

Name
(3,3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone
Accession Number
DB06992
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: 326.4078
Monoisotopic: 326.179441573
Chemical Formula
C20H23FN2O
InChI Key
SIDDLTBLAQYZIZ-UHFFFAOYSA-N
InChI
InChI=1S/C20H23FN2O/c1-14-8-9-15(12-16(14)21)17-6-4-7-18(22-17)19(24)23-11-5-10-20(2,3)13-23/h4,6-9,12H,5,10-11,13H2,1-3H3
IUPAC Name
2-(3,3-dimethylpiperidine-1-carbonyl)-6-(3-fluoro-4-methylphenyl)pyridine
SMILES
CC1=CC=C(C=C1F)C1=NC(=CC=C1)C(=O)N1CCCC(C)(C)C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCorticosteroid 11-beta-dehydrogenase isozyme 1Not AvailableHuman
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
24808495
PubChem Substance
99443463
ChemSpider
22376229
BindingDB
32522
ChEMBL
CHEMBL406572
HET
311
PDB Entries
3ch6

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 Solubility0.02 mg/mLALOGPS
logP4.05ALOGPS
logP4.72ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)0.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area33.2 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity93.43 m3·mol-1ChemAxon
Polarizability36.19 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9961
Blood Brain Barrier+0.9465
Caco-2 permeable+0.5197
P-glycoprotein substrateSubstrate0.8155
P-glycoprotein inhibitor IInhibitor0.8948
P-glycoprotein inhibitor IINon-inhibitor0.5614
Renal organic cation transporterNon-inhibitor0.5995
CYP450 2C9 substrateNon-substrate0.8384
CYP450 2D6 substrateNon-substrate0.6817
CYP450 3A4 substrateSubstrate0.7463
CYP450 1A2 substrateNon-inhibitor0.733
CYP450 2C9 inhibitorNon-inhibitor0.6608
CYP450 2D6 inhibitorNon-inhibitor0.7946
CYP450 2C19 inhibitorNon-inhibitor0.601
CYP450 3A4 inhibitorNon-inhibitor0.5499
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5924
Ames testNon AMES toxic0.8384
CarcinogenicityNon-carcinogens0.8551
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.7367 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.986
hERG inhibition (predictor II)Inhibitor0.8811
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 phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Phenylpyridines
Direct Parent
Phenylpyridines
Alternative Parents
Pyridinecarboxylic acids and derivatives / N-acylpiperidines / 2-heteroaryl carboxamides / Toluenes / Fluorobenzenes / Aryl fluorides / Tertiary carboxylic acid amides / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds
show 5 more
Substituents
2-phenylpyridine / N-acyl-piperidine / Pyridine carboxylic acid or derivatives / 2-heteroaryl carboxamide / Fluorobenzene / Halobenzene / Toluene / Benzenoid / Aryl halide / Piperidine
show 17 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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 December 01, 2017 15:44