Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07999"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the naphthalenecarboxylic acids. These are compounds containing a napthalene moiety with a ring carbon which bears a carboxylic acid group.
Naphthalenecarboxylic Acids
Organic Compounds
Benzenoids
Acenes and Derivatives
Naphthalenes
Alpha Amino Acids and Derivatives
Benzoic Acid Esters
Tricarboxylic Acids and Derivatives
Benzylethers
Benzoyl Derivatives
Sulfonamides
Carboxylic Acid Esters
Carboxylic Acid Amides
Polyamines
Dialkyl Ethers
Enolates
Carboxylic Acids
alpha-amino acid or derivative
benzoate ester
benzylether
benzoic acid or derivative
tricarboxylic acid derivative
benzoyl
benzene
sulfonic acid derivative
sulfonamide
carboxylic acid ester
carboxamide group
enolate
carboxylic acid
dialkyl ether
carboxylic acid derivative
polyamine
ether
organonitrogen compound
amine
logP
0.69
ALOGPS
logS
-3.6
ALOGPS
Water Solubility
9.25e-02 g/l
ALOGPS
logP
0.62
ChemAxon
IUPAC Name
2-{[2-(carboxymethyl)-1,3,3-trioxo-1H,2H-3$l^{6},2-naphtho[1,2-d][1$l^{6},2]thiazol-4-yl]carbonyloxy}acetic acid
ChemAxon
Traditional IUPAC Name
{[2-(carboxymethyl)-1,3,3-trioxo-3$l^{6},2-naphtho[1,2-d][1$l^{6},2]thiazol-4-yl]carbonyloxy}acetic acid
ChemAxon
Molecular Weight
393.325
ChemAxon
Monoisotopic Weight
393.015451645
ChemAxon
SMILES
OC(=O)COC(=O)C1=C2C(C(=O)N(CC(O)=O)S2(=O)=O)=C2C=CC=CC2=C1
ChemAxon
Molecular Formula
C16H11NO9S
ChemAxon
InChI
InChI=1S/C16H11NO9S/c18-11(19)6-17-15(22)13-9-4-2-1-3-8(9)5-10(14(13)27(17,24)25)16(23)26-7-12(20)21/h1-5H,6-7H2,(H,18,19)(H,20,21)
ChemAxon
InChIKey
InChIKey=IXLBOIRSEDMRPI-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
155.35
ChemAxon
Refractivity
87.94
ChemAxon
Polarizability
35.36
ChemAxon
Rotatable Bond Count
6
ChemAxon
H Bond Acceptor Count
8
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
2.5
ChemAxon
pKa (strongest basic)
-7
ChemAxon
Physiological Charge
-2
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
11494891
PubChem Substance
99444470
ChemSpider
9669697
PDB
ITA
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
"
|
| rdfs:label |
"{4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OXONAPHTHO[1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object