Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07049"
| Predicate | Value (sorted: none) |
|---|---|
| ns1:description |
"
experimental
This compound belongs to the phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
Phenylpiperazines
Organic Compounds
Heterocyclic Compounds
Piperazines
Phenylpiperazines
Benzenesulfonamides
Cumenes
Nitrobenzenes
Diazinanes
Sulfonyls
Sulfonamides
Nitronic Acids
Nitro Compounds
Tertiary Amines
Polyamines
Organic Oxoazanium Compounds
benzenesulfonamide
cumene
nitrobenzene
1,4-diazinane
benzene
sulfonyl
sulfonamide
sulfonic acid derivative
nitro compound
tertiary amine
nitronic acid
organic oxoazanium
polyamine
organonitrogen compound
amine
logP
4.05
ALOGPS
logS
-4.7
ALOGPS
Water Solubility
7.84e-03 g/l
ALOGPS
logP
4.67
ChemAxon
IUPAC Name
(2R)-1-[(4-tert-butylbenzene)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine
ChemAxon
Traditional IUPAC Name
(2R)-1-(4-tert-butylbenzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine
ChemAxon
Molecular Weight
417.522
ChemAxon
Monoisotopic Weight
417.172227057
ChemAxon
SMILES
[H][C@@]1(C)CN(CCN1S(=O)(=O)C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C=C1)[N+]([O-])=O
ChemAxon
Molecular Formula
C21H27N3O4S
ChemAxon
InChI
InChI=1S/C21H27N3O4S/c1-16-15-22(18-7-9-19(10-8-18)24(25)26)13-14-23(16)29(27,28)20-11-5-17(6-12-20)21(2,3)4/h5-12,16H,13-15H2,1-4H3/t16-/m1/s1
ChemAxon
InChIKey
InChIKey=SOFGQQQVQZQJFS-MRXNPFEDSA-N
ChemAxon
Polar Surface Area (PSA)
86.44
ChemAxon
Refractivity
114.97
ChemAxon
Polarizability
44.68
ChemAxon
Rotatable Bond Count
4
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
0
ChemAxon
pKa (strongest basic)
-1.5
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
24812720
PubChem Substance
99443520
ChemSpider
23315644
PDB
3CZ
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
"
|
| rdfs:label |
"(2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine"
|
| rdf:type |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object