Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02132"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"[3-(4-Bromo-2-Fluoro-Benzyl)-7-Chloro-2,4-Dioxo-3,4-Dihydro-2h-Quinazolin-1-Yl]-Acetic Acid"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
Quinazolines
Organic Compounds
Heterocyclic Compounds
Naphthyridines
Quinazolines
Pyrimidones
Chlorobenzenes
Bromobenzenes
Fluorobenzenes
Aryl Chlorides
Aryl Fluorides
Aryl Bromides
Enolates
Carboxylic Acids
Polyamines
Organochlorides
Organofluorides
Organobromides
bromobenzene
chlorobenzene
fluorobenzene
pyrimidone
benzene
pyrimidine
aryl chloride
aryl fluoride
aryl halide
aryl bromide
polyamine
carboxylic acid derivative
enolate
carboxylic acid
organobromide
organohalogen
organochloride
organofluoride
amine
organonitrogen compound
logP
3.26
ALOGPS
logS
-4.6
ALOGPS
Water Solubility
1.01e-02 g/l
ALOGPS
logP
3.55
ChemAxon
IUPAC Name
2-{3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl}acetic acid
ChemAxon
Traditional IUPAC Name
{3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxoquinazolin-1-yl}acetic acid
ChemAxon
Molecular Weight
441.636
ChemAxon
Monoisotopic Weight
439.957475409
ChemAxon
SMILES
OC(=O)CN1C(=O)N(CC2=C(F)C=C(Br)C=C2)C(=O)C2=C1C=C(Cl)C=C2
ChemAxon
Molecular Formula
C17H11BrClFN2O4
ChemAxon
InChI
InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)
ChemAxon
InChIKey
InChIKey=SXONDGSPUVNZLO-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
77.92
ChemAxon
Refractivity
95.13
ChemAxon
Polarizability
36.5
ChemAxon
Rotatable Bond Count
4
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
3.41
ChemAxon
pKa (strongest basic)
-7.4
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
5724
PubChem Substance
46507491
ChemSpider
5522
BindingDB
16496
PDB
ZES
BE0000747
Aldose reductase
Human
# 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
# 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
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object