Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07866"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(5S)-2-(cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4(5H)-one"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms.
Thiazolines
Organic Compounds
Heterocyclic Compounds
Azolines
Thiazolines
Polyamines
Carboxylic Acid Amides
carboxamide group
carboxylic acid derivative
polyamine
amine
organonitrogen compound
logP
4.63
ALOGPS
logS
-4
ALOGPS
Water Solubility
2.72e-02 g/l
ALOGPS
logP
4.27
ChemAxon
IUPAC Name
(5S)-2-(cyclooctylamino)-5-methyl-5-propyl-4,5-dihydro-1,3-thiazol-4-one
ChemAxon
Traditional IUPAC Name
(5S)-2-(cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4-one
ChemAxon
Molecular Weight
282.445
ChemAxon
Monoisotopic Weight
282.176584154
ChemAxon
SMILES
CCC[C@]1(C)SC(NC2CCCCCCC2)=NC1=O
ChemAxon
Molecular Formula
C15H26N2OS
ChemAxon
InChI
InChI=1S/C15H26N2OS/c1-3-11-15(2)13(18)17-14(19-15)16-12-9-7-5-4-6-8-10-12/h12H,3-11H2,1-2H3,(H,16,17,18)/t15-/m0/s1
ChemAxon
InChIKey
InChIKey=SBTHYUAUBLEDJY-HNNXBMFYSA-N
ChemAxon
Polar Surface Area (PSA)
41.46
ChemAxon
Refractivity
80.84
ChemAxon
Polarizability
32.76
ChemAxon
Rotatable Bond Count
3
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest basic)
0.3
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
24866443
PubChem Substance
99444337
PDB
H11
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/guidelines3/drugbank_small.nt
The resource does not appear as an object