Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08280"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(1S,3R,4S,5S,7S)-4-{[2-(4-METHOXYPHENOXY)-2-METHYLPROPANOYL]AMINO}ADAMANTANE-1-CARBOXAMIDE"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the anisoles. These are organic compounds contaiing a methoxybenzene or a derivative thereof.
Anisoles
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Phenol Ethers
Alkyl Aryl Ethers
Secondary Carboxylic Acid Amides
Primary Carboxylic Acid Amides
Enolates
Carboxylic Acids
Polyamines
alkyl aryl ether
primary carboxylic acid amide
secondary carboxylic acid amide
carboxamide group
enolate
polyamine
carboxylic acid derivative
ether
carboxylic acid
amine
organonitrogen compound
logP
2.84
ALOGPS
logS
-4.5
ALOGPS
Water Solubility
1.17e-02 g/l
ALOGPS
logP
2.41
ChemAxon
IUPAC Name
(1s,3R,4s,5S,7s)-4-[2-(4-methoxyphenoxy)-2-methylpropanamido]adamantane-1-carboxamide
ChemAxon
Traditional IUPAC Name
(1s,3R,4s,5S,7s)-4-[2-(4-methoxyphenoxy)-2-methylpropanamido]adamantane-1-carboxamide
ChemAxon
Molecular Weight
386.4846
ChemAxon
Monoisotopic Weight
386.220557458
ChemAxon
SMILES
[H][C@@]12C[C@@]3([H])C[C@@](C1)(C[C@@]([H])(C2)[C@@]3([H])NC(=O)C(C)(C)OC1=CC=C(OC)C=C1)C(N)=O
ChemAxon
Molecular Formula
C22H30N2O4
ChemAxon
InChI
InChI=1S/C22H30N2O4/c1-21(2,28-17-6-4-16(27-3)5-7-17)20(26)24-18-14-8-13-9-15(18)12-22(10-13,11-14)19(23)25/h4-7,13-15,18H,8-12H2,1-3H3,(H2,23,25)(H,24,26)/t13-,14-,15+,18-,22-
ChemAxon
InChIKey
InChIKey=MNVKIDPRYUGTTG-YINOZDTMSA-N
ChemAxon
Polar Surface Area (PSA)
90.65
ChemAxon
Refractivity
104.46
ChemAxon
Polarizability
42.32
ChemAxon
Rotatable Bond Count
6
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
14.84
ChemAxon
pKa (strongest basic)
0.8
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
4
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
15942677
PubChem Substance
99444751
PDB
NN4
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