Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02990"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the thioesters. These are compounds containing the ester derivative of thiocarboxylic acid,with the general structure R-S-CO-R' (R,R'=alkyl,aryl).
Thioesters
Organic Compounds
Organic Acids and Derivatives
Carboxylic Acids and Derivatives
Carboxylic Acid Derivatives
Thiocarboxylic Acid Esters
Secondary Carboxylic Acid Amides
Polyamines
Enolates
Carboxylic Acids
thiocarboxylic acid ester
secondary carboxylic acid amide
carboxamide group
carboxylic acid
enolate
thiocarboxylic acid derivative
polyamine
amine
organonitrogen compound
logP
7.27
ALOGPS
logS
-6.2
ALOGPS
Water Solubility
2.17e-04 g/l
ALOGPS
logP
5.92
ChemAxon
IUPAC Name
N-[2-(hexadecanoylsulfanyl)ethyl]acetamide
ChemAxon
Traditional IUPAC Name
N-[2-(hexadecanoylsulfanyl)ethyl]acetamide
ChemAxon
Molecular Weight
357.594
ChemAxon
Monoisotopic Weight
357.270150187
ChemAxon
SMILES
CCCCCCCCCCCCCCCC(=O)SCCNC(C)=O
ChemAxon
Molecular Formula
C20H39NO2S
ChemAxon
InChI
InChI=1S/C20H39NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-17-21-19(2)22/h3-18H2,1-2H3,(H,21,22)
ChemAxon
InChIKey
InChIKey=GDVZALUOXPTSHD-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
46.17
ChemAxon
Refractivity
105.75
ChemAxon
Polarizability
46.41
ChemAxon
Rotatable Bond Count
18
ChemAxon
H Bond Acceptor Count
2
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
15.78
ChemAxon
pKa (strongest basic)
-0.96
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
0
ChemAxon
Bioavailability
0
ChemAxon
PubChem Compound
3378216
PubChem Substance
46508640
PDB
THT
BE0000332
Enoyl-[acyl-carrier-protein] reductase [NADH]
Mycobacterium tuberculosis
# Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284
# Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423
unknown
Enoyl-[acyl-carrier-protein] reductase [NADH]
Lipid transport and metabolism
Involved in the resistance against the antituberculosis drugs isoniazid and ethionamide
inhA
None
6.02
28528.0
Mycobacterium tuberculosis
GenBank Gene Database
BX842576
GenBank Protein Database
1524230
UniProtKB
P0A5Y6
UniProt Accession
INHA_MYCTU
EC 1.3.1.9
NADH- dependent enoyl-ACP reductase
>Enoyl-[acyl-carrier-protein] reductase [NADH]
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPL
LELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGI
HISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAG
KYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAK
TVCALLSDWLPATTGDIIYADGGAHTQLL
>810 bp
ATGACAGGACTGCTGGACGGCAAACGGATTCTGGTTAGCGGAATCATCACCGACTCGTCG
ATCGCGTTTCACATCGCACGGGTAGCCCAGGAGCAGGGCGCCCAGCTGGTGCTCACCGGG
TTCGACCGGCTGCGGCTGATTCAGCGCATCACCGACCGGCTGCCGGCAAAGGCCCCGCTG
CTCGAACTCGACGTGCAAAACGAGGAGCACCTGGCCAGCTTGGCCGGCCGGGTGACCGAG
GCGATCGGGGCGGGCAACAAGCTCGACGGGGTGGTGCATTCGATTGGGTTCATGCCGCAG
ACCGGGATGGGCATCAACCCGTTCTTCGACGCGCCCTACGCGGATGTGTCCAAGGGCATC
CACATCTCGGCGTATTCGTATGCTTCGATGGCCAAGGCGCTGCTGCCGATCATGAACCCC
GGAGGTTCCATCGTCGGCATGGACTTCGACCCGAGCCGGGCGATGCCGGCCTACAACTGG
ATGACGGTCGCCAAGAGCGCGTTGGAGTCGGTCAACAGGTTCGTGGCGCGCGAGGCCGGC
AAGTACGGTGTGCGTTCGAATCTCGTTGCCGCAGGCCCTATCCGGACGCTGGCGATGAGT
GCGATCGTCGGCGGTGCGCTCGGCGAGGAGGCCGGCGCCCAGATCCAGCTGCTCGAGGAG
GGCTGGGATCAGCGCGCTCCGATCGGCTGGAACATGAAGGATGCGACGCCGGTCGCCAAG
ACGGTGTGCGCGCTGCTGTCTGACTGGCTGCCGGCGACCACGGGTGACATCATCTACGCC
GACGGCGGCGCGCACACCCAATTGCTCTAG
function
oxidoreductase activity
function
catalytic activity
process
metabolism
process
physiological process
"
|
| rdfs:label |
"C16-Fatty-Acyl-Substrate-Mimic"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object