Identification
Name(3,3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone
Accession NumberDB06992
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 326.4078
Monoisotopic: 326.179441573
Chemical FormulaC20H23FN2O
InChI KeySIDDLTBLAQYZIZ-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Corticosteroid 11-beta-dehydrogenase isozyme 1ProteinunknownNot AvailableHumanP28845 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassPyridines and derivatives
Direct ParentPhenylpyridines
Alternative ParentsPyridinecarboxylic acids and derivatives / N-acylpiperidines / 2-heteroaryl carboxamides / Toluenes / Fluorobenzenes / Aryl fluorides / Tertiary carboxylic acid amides / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds
Substituents2-phenylpyridine / N-acyl-piperidine / Pyridine carboxylic acid or derivatives / 2-heteroaryl carboxamide / Fluorobenzene / Halobenzene / Toluene / Benzenoid / Aryl halide / Piperidine
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot 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 reaction runs only in one direction, from 7-ketocholesterol to 7-beta-hydroxycholesterol (By similarity).
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 11, 2017 21:04