Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB06992"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| rdfs:label |
"(3,3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone"
|
| ns1:description |
"
experimental
This compound belongs to the phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
Phenylpyridines
Organic Compounds
Heterocyclic Compounds
Pyridines and Derivatives
Phenylpyridines
Piperidinecarboxylic Acids
N-Acylpiperidines
Pyridinecarboxylic Acids and Derivatives
Toluenes
Fluorobenzenes
Aryl Fluorides
Tertiary Carboxylic Acid Amides
Tertiary Amines
Polyamines
Carboxylic Acids
Enolates
Organofluorides
piperidinecarboxylic acid
n-acyl-piperidine
pyridine carboxylic acid or derivative
fluorobenzene
toluene
aryl fluoride
benzene
piperidine
aryl halide
tertiary carboxylic acid amide
tertiary amine
carboxamide group
polyamine
carboxylic acid
enolate
carboxylic acid derivative
organohalogen
amine
organofluoride
organonitrogen compound
logP
4.05
ALOGPS
logS
-4.2
ALOGPS
Water Solubility
2.00e-02 g/l
ALOGPS
logP
4.72
ChemAxon
IUPAC Name
2-[(3,3-dimethylpiperidin-1-yl)carbonyl]-6-(3-fluoro-4-methylphenyl)pyridine
ChemAxon
Traditional IUPAC Name
2-[(3,3-dimethylpiperidin-1-yl)carbonyl]-6-(3-fluoro-4-methylphenyl)pyridine
ChemAxon
Molecular Weight
326.4078
ChemAxon
Monoisotopic Weight
326.179441573
ChemAxon
SMILES
CC1=CC=C(C=C1F)C1=NC(=CC=C1)C(=O)N1CCCC(C)(C)C1
ChemAxon
Molecular Formula
C20H23FN2O
ChemAxon
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
ChemAxon
InChIKey
InChIKey=SIDDLTBLAQYZIZ-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
33.2
ChemAxon
Refractivity
93.43
ChemAxon
Polarizability
36.19
ChemAxon
Rotatable Bond Count
2
ChemAxon
H Bond Acceptor Count
2
ChemAxon
H Bond Donor Count
0
ChemAxon
pKa (strongest basic)
0.4
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
24808495
PubChem Substance
99443463
ChemSpider
22376229
PDB
311
BE0000329
Corticosteroid 11-beta-dehydrogenase isozyme 1
Human
# 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":http://www.ncbi.nlm.nih.gov/pubmed/10592235
unknown
Corticosteroid 11-beta-dehydrogenase isozyme 1
Lipid transport and metabolism
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
HSD11B1
1q32-q41
Endoplasmic reticulum; endoplasmic reticulum membrane; single-pass type II membrane protein
7-23
8.77
32270.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:5208
GenAtlas
HSD11B1
GeneCards
HSD11B1
GenBank Gene Database
M76665
GenBank Protein Database
179475
UniProtKB
P28845
UniProt Accession
DHI1_HUMAN
11-beta-HSD1
11-beta-hydroxysteroid dehydrogenase 1
11-DH
EC 1.1.1.146
>Corticosteroid 11-beta-dehydrogenase isozyme 1
AFMKKYLLPILGLFMAYYYYSANEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHV
VVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHI
TNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKVAYPMVA
AYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKAVSGIVHMQAAPKEEC
ALEIIKGGALRQEEVYYDSSLWTTLLIRNPCRKILEFLYSTSYNMDRFINK
>879 bp
ATGGCTTTTATGAAAAAATATCTCCTCCCCATTCTGGGGCTCTTCATGGCCTACTACTAC
TATTCTGCAAACGAGGAATTCAGACCAGAGATGCTCCAAGGAAAGAAAGTGATTGTCACA
GGGGCCAGCAAAGGGATCGGAAGAGAGATGGCTTATCATCTGGCGAAGATGGGAGCCCAT
GTGGTGGTGACAGCGAGGTCAAAAGAAACTCTACAGAAGGTGGTATCCCACTGCCTGGAG
CTTGGAGCAGCCTCAGCACACTACATTGCTGGCACCATGGAAGACATGACCTTCGCAGAG
CAATTTGTTGCCCAAGCAGGAAAGCTCATGGGAGGACTAGACATGCTCATTCTCAACCAC
ATCACCAACACTTCTTTGAATCTTTTTCATGATGATATTCACCATGTGCGCAAAAGCATG
GAAGTCAACTTCCTCAGTTACGTGGTCCTGACTGTAGCTGCCTTGCCCATGCTGAAGCAG
AGCAATGGAAGCATTGTTGTCGTCTCCTCTCTGGCTGGGAAAGTGGCTTATCCAATGGTT
GCTGCCTATTCTGCAAGCAAGTTTGCTTTGGATGGGTTCTTCTCCTCCATCAGAAAGGAA
TATTCAGTGTCCAGGGTCAATGTATCAATCACTCTCTGTGTTCTTGGCCTCATAGACACA
GAAACAGCCATGAAGGCAGTTTCTGGGATAGTCCATATGCAAGCAGCTCCAAAGGAGGAA
TGTGCCCTGGAGATCATCAAAGGGGGAGCTCTGCGCCAAGAAGAAGTGTATTATGACAGC
TCACTCTGGACCACTCTTCTGATCAGAAATCCATGCAGGAAGATCCTGGAATTTCTCTAC
TCAACGAGCTATAATATGGACAGATTCATAAACAAGTAG
PF00106
adh_short
function
catalytic activity
function
oxidoreductase activity
process
physiological process
process
metabolism
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object