Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02850"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(1-Tert-Butyl-5-Hydroxy-1h-Pyrazol-4-Yl)-(6-Methanesulfonyl-4'-Methoxy-2-Methyl-Biphenyl-3-Yl)-Methanone"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
Biphenyls and Derivatives
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Biphenyls and Derivatives
Acetophenones
Anisoles
Benzoyl Derivatives
Toluenes
Alkyl Aryl Ethers
Pyrazoles
Ketones
Polyamines
Enolates
acetophenone
phenol ether
anisole
benzoyl
toluene
alkyl aryl ether
pyrazole
azole
ketone
polyamine
enolate
ether
amine
carbonyl group
organonitrogen compound
logP
4.06
ALOGPS
logS
-5
ALOGPS
Water Solubility
4.36e-03 g/l
ALOGPS
logP
4.21
ChemAxon
IUPAC Name
{4-[(1-tert-butyl-5-hydroxy-1H-pyrazol-4-yl)carbonyl]-2-(4-methoxyphenyl)-3-methylphenyl}(methyl)-$l^{4}-sulfanediol
ChemAxon
Traditional IUPAC Name
{4-[(1-tert-butyl-5-hydroxypyrazol-4-yl)carbonyl]-2-(4-methoxyphenyl)-3-methylphenyl}(methyl)-$l^{4}-sulfanediol
ChemAxon
Molecular Weight
444.544
ChemAxon
Monoisotopic Weight
444.171892706
ChemAxon
SMILES
COC1=CC=C(C=C1)C1=C(C)C(=CC=C1S(C)(O)O)C(=O)C1=C(O)N(N=C1)C(C)(C)C
ChemAxon
Molecular Formula
C23H28N2O5S
ChemAxon
InChI
InChI=1S/C23H28N2O5S/c1-14-17(21(26)18-13-24-25(22(18)27)23(2,3)4)11-12-19(31(6,28)29)20(14)15-7-9-16(30-5)10-8-15/h7-13,27-29H,1-6H3
ChemAxon
InChIKey
InChIKey=GXVKJVRSQXCDKX-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
104.81
ChemAxon
Refractivity
133.46
ChemAxon
Polarizability
48.38
ChemAxon
Rotatable Bond Count
6
ChemAxon
H Bond Acceptor Count
6
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
5.9
ChemAxon
pKa (strongest basic)
1.24
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
5287556
PubChem Substance
46508138
PDB
869
BE0000455
4-hydroxyphenylpyruvate dioxygenase
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
4-hydroxyphenylpyruvate dioxygenase
Amino acid transport and metabolism
HPD
12q24-qter
None
7.01
44804.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:5147
GenAtlas
HPD
GeneCards
HPD
GenBank Gene Database
U29895
GenBank Protein Database
3860238
UniProtKB
P32754
UniProt Accession
HPPD_HUMAN
4-hydroxyphenylpyruvic acid oxidase
4HPPD
EC 1.13.11.27
HPD
HPPDase
>4-hydroxyphenylpyruvate dioxygenase
TTYSDKGAKPERGRFLHFHSVTFWVGNAKQAASFYCSKMGFEPLAYRGLETGSREVVSHV
IKQGKIVFVLSSALNPWNKEMGDHLVKHGDGVKDIAFEVEDCDYIVQKARERGAKIMREP
WVEQDKFGKVKFAVLQTYGDTTHTLVEKMNYIGQFLPGYEAPAFMDPLLPKLPKCSLEMI
DHIVGNQPDQEMVSASEWYLKNLQFHRFWSVDDTQVHTEYSSLRSIVVANYEESIKMPIN
EPAPGKKKSQIQEYVDYNGGAGVQHIALKTEDIITAIRHLRERGLEFLSVPSTYYKQLRE
KLKTAKIKVKENIDALEELKILVDYDEKGYLLQIFTKPVQDRPTLFLEVIQRHNHQGFGA
GNFNSLFKAFEEEQNLRGNLTNMETNGVVPGM
>1182 bp
ATGACGACTTACAGTGACAAAGGGGCAAAGCCTGAGAGAGGCCGATTCCTCCACTTCCAC
TCTGTGACCTTCTGGGTTGGCAACGCCAAGCAGGCCGCGTCATTCTACTGCAGCAAGATG
GGCTTTGAACCTCTAGCCTACAGGGGCCTGGAGACCGGTTCCCGGGAGGTGGTCAGCCAT
GTAATCAAACAAGGGAAGATTGTGTTTGTCCTCTCCTCAGCGCTCAACCCCTGGAACAAA
GAGATGGGCGATCACCTGGTGAAACACGGTGACGGAGTGAAGGACATTGCGTTCGAGGTG
GAAGATTGTGACTACATCGTGCAGAAAGCACGGGAACGGGGCGCCAAAATCATGCGGGAG
CCCTGGGTAGAGCAAGACAAGTTTGGGAAGGTGAAGTTTGCTGTGCTGCAGACGTATGGG
GACACCACACACACCCTGGTGGAGAAGATGAACTACATCGGCCAATTCTTGCCTGGATAT
GAGCCCCCAGCGTTCATGGACCCCCTACTTCCTAAACTGCCCAAATGCAGTCTGGAGATG
ATCGACCACATTGTGGGAAACCAGCCTGATCAGGAGATGGTGTCCGCCTCCGAATGGTAC
CTGAAAAACCTGCAGTTCCACCGCTTCTGGTCCGTGGATGACACGCAGGTGCACACGGAA
TATAGCTCTCTGCGATCCATTGTGGTGGCCAACTATGAAGAGTCCATCAAGATGCCCATC
AATGAGCCAGCGCCTGGCAAGAAGAAGTCCCAGATCCAGGAATATGTGGACTATAACGGG
GGCGCTGGGGTCCAGCACATCGCTCTCAAGACCGAAGACATCATCACAGCGATTCGCCAC
TTGAGAGAGAGAGGCCTGGAGTTCTTATCTGTTCCCTCCACGTACTACAAACAACTGCGG
GAGAAGCTGAAGACGGCCAAGATCAAGGTGAAGGAGAACATTGATGCCCTGGAGGAGCTG
AAAATCCTGGTGGACTACGACGAGAAAGGCTACCTCCTGCAGATCTTCACCAAACCGGTG
CAGGACCGGCCCACGCTCTTCCTGGAAGTCATCCAGCGCCACAACCACCAGGGTTTTGGA
GCCGGCAACTTCAACTCACTGTTCAAGGCTTTCGAGGAGGAGCAGAACCTGCGGGGTAAC
CTCACCAACATGGAGACCAATGGGGTGGTGCCCGGCATGTAA
PF00903
Glyoxalase
function
oxidoreductase activity
function
oxidoreductase activity, acting on single donors with incorporation of molecular oxygen
function
oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen
function
4-hydroxyphenylpyruvate dioxygenase activity
function
catalytic activity
process
amino acid and derivative metabolism
process
aromatic amino acid family metabolism
process
physiological process
process
metabolism
process
cellular metabolism
process
amino acid metabolism
"
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| 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