Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08098"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"{[5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOL-2-YL]THIO}ACETIC ACID"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the nitrofurans. These are compounds containing a furan ring which bears a nitro group.
Nitrofurans
Organic Compounds
Heterocyclic Compounds
Furans
Nitrofurans
Oxadiazoles
Nitronic Acids
Nitro Compounds
Organic Oxoazanium Compounds
Polyamines
Thioethers
Enolates
Carboxylic Acids
azole
oxadiazole
nitronic acid
nitro compound
polyamine
enolate
thioether
carboxylic acid
organic oxoazanium
carboxylic acid derivative
amine
organonitrogen compound
logP
0.66
ALOGPS
logS
-3.2
ALOGPS
Water Solubility
1.71e-01 g/l
ALOGPS
logP
0.55
ChemAxon
IUPAC Name
2-{[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid
ChemAxon
Traditional IUPAC Name
{[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid
ChemAxon
Molecular Weight
271.207
ChemAxon
Monoisotopic Weight
270.989905597
ChemAxon
SMILES
OC(=O)CSC1=NN=C(O1)C1=CC=C(O1)[N+]([O-])=O
ChemAxon
Molecular Formula
C8H5N3O6S
ChemAxon
InChI
InChI=1S/C8H5N3O6S/c12-6(13)3-18-8-10-9-7(17-8)4-1-2-5(16-4)11(14)15/h1-2H,3H2,(H,12,13)
ChemAxon
InChIKey
InChIKey=ITBNJCVIFHSKRL-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
135.18
ChemAxon
Refractivity
69.52
ChemAxon
Polarizability
22.99
ChemAxon
Rotatable Bond Count
5
ChemAxon
H Bond Acceptor Count
6
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
3.11
ChemAxon
pKa (strongest basic)
-3.1
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
ChEBI
43741
PubChem Compound
2817424
PubChem Substance
99444569
ChemSpider
2095728
PDB
LIT
BE0000747
Aldose reductase
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
Aldose reductase
Involved in oxidoreductase activity
Catalyzes the NADPH-dependent reduction of a wide variety of carbonyl-containing compounds to their corresponding alcohols with a broad range of catalytic efficiencies
AKR1B1
7q35
Cytoplasm
None
6.99
35723.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:381
GenAtlas
AKR1B1
GeneCards
AKR1B1
GenBank Gene Database
J04795
GenBank Protein Database
178487
UniProtKB
P15121
UniProt Accession
ALDR_HUMAN
Aldehyde reductase
AR
EC 1.1.1.21
>Aldose reductase
ASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQE
KLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKE
FFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPA
VNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKH
NKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCAL
LSCTSHKDYPFHEEF
>951 bp
ATGGCAAGCCGTCTCCTGCTCAACAACGGCGCCAAGATGCCCATCCTGGGGTTGGGTACC
TGGAAGTCCCCTCCAGGGCAGGTGACTGAGGCCGTGAAGGTGGCCATTGACGTCGGGTAC
CGCCACATCGACTGTGCCCATGTGTACCAGAATGAGAATGAGGTGGGGGTGGCCATTCAG
GAGAAGCTCAGGGAGCAGGTGGTGAAGCGTGAGGAGCTCTTCATCGTCAGCAAGCTGTGG
TGCACGTACCATGAGAAGGGCCTGGTGAAAGGAGCCTGCCAGAAGACACTCAGCGACCTG
AAGCTGGACTACCTGGACCTCTACCTTATTCACTGGCCGACTGGCTTTAAGCCTGGGAAG
GAATTTTTCCCATTGGATGAGTCGGGCAATGTGGTTCCCAGTGACACCAACATTCTGGAC
ACGTGGGCGGCCATGGAAGAGCTGGTGGATGAAGGGCTGGTGAAAGCTATTGGCATCTCC
AACTTCAACCATCTCCAGGTGGAGATGATCTTAAACAAACCTGGCTTGAAGTATAAGCCT
GCAGTTAACCAGATTGAGTGCCACCCATATCTCACTCAGGAGAAGTTAATCCAGTACTGC
CAGTCCAAAGGCATCGTGGTGACCGCCTACAGCCCCCTCGGCTCTCCTGACAGGCCCTGG
GCCAAGCCCGAGGACCCTTCTCTCCTGGAGGATCCCAGGATCAAGGCGATCGCAGCCAAG
CACAATAAAACTACAGCCCAGGTCCTGATCCGGTTCCCCATGCAGAGGAACTTGGTGGTG
ATCCCCAAGTCTGTGACACCAGAACGCATTGCTGAGAACTTTAAGGTCTTTGACTTTGAA
CTGAGCAGCCAGGATATGACCACCTTACTCAGCTACAACAGGAACTGGAGGGTCTGTGCC
TTGTTGAGCTGTACCTCCCACAAGGATTACCCCTTCCATGAAGAGTTTTGA
PF00248
Aldo_ket_red
function
catalytic activity
function
oxidoreductase activity
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object