Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07063"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
experimental
This compound belongs to the indolyl carboxylic acids and derivatives. These are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.
Indolyl Carboxylic Acids and Derivatives
Organic Compounds
Heterocyclic Compounds
Indoles and Derivatives
Indolyl Carboxylic Acids and Derivatives
Indoles
Benzothiazoles
Fluorobenzenes
Aryl Fluorides
N-substituted Pyrroles
Thiazoles
Enolates
Polyamines
Carboxylic Acids
Organofluorides
indole
1,3-benzothiazole
fluorobenzene
substituted pyrrole
benzene
aryl halide
n-substituted pyrrole
aryl fluoride
pyrrole
azole
thiazole
polyamine
carboxylic acid derivative
enolate
carboxylic acid
organofluoride
amine
organohalogen
organonitrogen compound
logP
3.94
ALOGPS
logS
-4.5
ALOGPS
Water Solubility
1.10e-02 g/l
ALOGPS
logP
4.3
ChemAxon
IUPAC Name
2-{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid
ChemAxon
Traditional IUPAC Name
{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl}acetic acid
ChemAxon
Molecular Weight
376.352
ChemAxon
Monoisotopic Weight
376.049332911
ChemAxon
SMILES
OC(=O)CN1C=C(CC2=NC3=C(S2)C(F)=CC(F)=C3F)C2=C1C=CC=C2
ChemAxon
Molecular Formula
C18H11F3N2O2S
ChemAxon
InChI
InChI=1S/C18H11F3N2O2S/c19-11-6-12(20)18-17(16(11)21)22-14(26-18)5-9-7-23(8-15(24)25)13-4-2-1-3-10(9)13/h1-4,6-7H,5,8H2,(H,24,25)
ChemAxon
InChIKey
InChIKey=KYHVTMFADJNSGS-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
55.12
ChemAxon
Refractivity
89.01
ChemAxon
Polarizability
33.81
ChemAxon
Rotatable Bond Count
4
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
4.22
ChemAxon
pKa (strongest basic)
1.45
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
4
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
157839
PubChem Substance
99443534
ChemSpider
138877
PDB
3NA
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
oxidoreductase activity
function
catalytic activity
"
|
| rdfs:label |
"{3-[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-1H-INDOL-1-YL}ACETIC ACID"
|
| rdf:type |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object