Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03477"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"1-Phenylsulfonamide-3-Trifluoromethyl-5-Parabromophenylpyrazole"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
Phenylpyrazoles
Organic Compounds
Heterocyclic Compounds
Azoles
Pyrazoles
Aminobenzenesulfonamides
Bromobenzenes
Aryl Bromides
Sulfonyls
Sulfonamides
Polyamines
Organobromides
Organofluorides
Alkyl Fluorides
bromobenzene
aryl bromide
benzene
aryl halide
sulfonic acid derivative
sulfonamide
sulfonyl
polyamine
organofluoride
organohalogen
organobromide
amine
organonitrogen compound
alkyl halide
alkyl fluoride
logP
4.66
ALOGPS
logS
-5.2
ALOGPS
Water Solubility
2.51e-03 g/l
ALOGPS
logP
4.26
ChemAxon
IUPAC Name
4-[5-(4-bromophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide
ChemAxon
Traditional IUPAC Name
4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
ChemAxon
Molecular Weight
446.242
ChemAxon
Monoisotopic Weight
444.970744563
ChemAxon
SMILES
NS(=O)(=O)C1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(Br)C=C1)C(F)(F)F
ChemAxon
Molecular Formula
C16H11BrF3N3O2S
ChemAxon
InChI
InChI=1S/C16H11BrF3N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)
ChemAxon
InChIKey
InChIKey=OYZKFVIVPRQRQQ-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
77.98
ChemAxon
Refractivity
94.82
ChemAxon
Polarizability
36.43
ChemAxon
Rotatable Bond Count
4
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
10.7
ChemAxon
pKa (strongest basic)
-0.45
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
1396
PubChem Substance
46508683
ChemSpider
1353
PDB
S58
BE0000262
Prostaglandin G/H synthase 2
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
Prostaglandin G/H synthase 2
Involved in peroxidase activity
May have a role as a major mediator of inflammation and/or a role for prostanoid signaling in activity-dependent plasticity
PTGS2
1q25.2-q25.3
Microsome; microsomal membrane; peripheral membrane protein
None
7.41
68997.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:9605
GenAtlas
PTGS2
GeneCards
PTGS2
GenBank Gene Database
L15326
GenBank Protein Database
291988
UniProtKB
P35354
UniProt Accession
PGH2_HUMAN
COX-2
Cyclooxygenase- 2
EC 1.14.99.1
PGH synthase 2
PGHS-2
PHS II
Prostaglandin G/H synthase 2 precursor
Prostaglandin H2 synthase 2
Prostaglandin-endoperoxide synthase 2
>Prostaglandin G/H synthase 2 precursor
MLARALLLCAVLALSHTANPCCSHPCQNRGVCMSVGFDQYKCDCTRTGFYGENCSTPEFL
TRIKLFLKPTPNTVHYILTHFKGFWNVVNNIPFLRNAIMSYVLTSRSHLIDSPPTYNADY
GYKSWEAFSNLSYYTRALPPVPDDCPTPLGVKGKKQLPDSNEIVEKLLLRRKFIPDPQGS
NMMFAFFAQHFTHQFFKTDHKRGPAFTNGLGHGVDLNHIYGETLARQRKLRLFKDGKMKY
QIIDGEMYPPTVKDTQAEMIYPPQVPEHLRFAVGQEVFGLVPGLMMYATIWLREHNRVCD
VLKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNKQFQYQ
NRIAAEFNTLYHWHPLLPDTFQIHDQKYNYQQFIYNNSILLEHGITQFVESFTRQIAGRV
AGGRNVPPAVQKVSQASIDQSRQMKYQSFNEYRKRFMLKPYESFEELTGEKEMSAELEAL
YGDIDAVELYPALLVEKPRPDAIFGETMVEVGAPFSLKGLMGNVICSPAYWKPSTFGGEV
GFQIINTASIQSLICNNVKGCPFTSFSVPDPELIKTVTINASSSRSGLDDINPTVLLKER
STEL
>1815 bp
ATGCTCGCCCGCGCCCTGCTGCTGTGCGCGGTCCTGGCGCTCAGCCATACAGCAAATCCT
TGCTGTTCCCACCCATGTCAAAACCGAGGTGTATGTATGAGTGTGGGATTTGACCAGTAT
AAGTGCGATTGTACCCGGACAGGATTCTATGGAGAAAACTGCTCAACACCGGAATTTTTG
ACAAGAATAAAATTATTTCTGAAACCCACTCCAAACACAGTGCACTACATACTTACCCAC
TTCAAGGGATTTTGGAACGTTGTGAATAACATTCCCTTCCTTCGAAATGCAATTATGAGT
TATGTGTTGACATCCAGATCACATTTGATTGACAGTCCACCAACTTACAATGCTGACTAT
GGCTACAAAAGCTGGGAAGCCTTCTCTAACCTCTCCTATTATACTAGAGCCCTTCCTCCT
GTGCCTGATGATTGCCCGACTCCCTTGGGTGTCAAAGGTAAAAAGCAGCTTCCTGATTCA
AATGAGATTGTGGAAAAATTGCTTCTAAGAAGAAAGTTCATCCCTGATCCCCAGGGCTCA
AACATGATGTTTGCATTCTTTGCCCAGCACTTCACGCATCAGTTTTTCAAGACAGATCAT
AAGCGAGGGCCAGCTTTCACCAACGGGCTGGGCCATGGGGTGGACTTAAATCATATTTAC
GGTGAAACTCTGGCTAGACAGCGTAAACTGCGCCTTTTCAAGGATGGAAAAATGAAATAT
CAGATAATTGATGGAGAGATGTATCCTCCCACAGTCAAAGATACTCAGGCAGAGATGATC
TACCCTCCTCAAGTCCCTGAGCATCTACGGTTTGCTGTGGGGCAGGAGGTCTTTGGTCTG
GTGCCTGGTCTGATGATGTATGCCACAATCTGGCTGCGGGAACACAACAGAGTATGCGAT
GTGCTTAAACAGGAGCATCCTGAATGGGGTGATGAGCAGTTGTTCCAGACAAGCAGGCTA
ATACTGATAGGAGAGACTATTAAGATTGTGATTGAAGATTATGTGCAACACTTGAGTGGC
TATCACTTCAAACTGAAATTTGACCCAGAACTACTTTTCAACAAACAATTCCAGTACCAA
AATCGTATTGCTGCTGAATTTAACACCCTCTATCACTGGCATCCCCTTCTGCCTGACACC
TTTCAAATTCATGACCAGAAATACAACTATCAACAGTTTATCTACAACAACTCTATATTG
CTGGAACATGGAATTACCCAGTTTGTTGAATCATTCACCAGGCAAATTGCTGGCAGGGTT
GCTGGTGGTAGGAATGTTCCACCCGCAGTACAGAAAGTATCACAGGCTTCCACTGACCAG
AGCAGGCAGATGAAATACCAGTCTTTTAATGAGTACCGCAAACGCTTTATGCTGAAGCCC
TATGAATCATTTGAAGAACTTACAGGAGAAAAGGAAATGTCTGCAGAGTTGGAAGCACTC
TATGGTGACATCGATGCTGTGGAGCTGTATCCTGCCCTTCTGGTAGAAAAGCCTCGGCCA
GATGCCATCTTTGGTGAAACCATGGTAGAAGTTGGAGCACCATTCTCCTTGAAAGGACTT
ATGGGTAATGTTATATGTTCTCCTGCCTACTGGAAGCCAAGCACTTTTGGTGGAGAAGTG
GGTTTTCAAATCATCAACACTGCCTCAATTCAGTCTCTCATCTGCAATAACGTGAAGGGC
TGTCCCTTTACTTCATTCAGTGTTCCAGATCCAGAGCTCATTAAAACAGTCACCATCAAT
GCAAGTTCTTCCCGCTCCGGACTAGATGATATCAATCCCACAGTACTACTAAAAGAACGT
TCGACTGAACTGTAG
PF03098
An_peroxidase
PF00008
EGF
function
antioxidant activity
function
peroxidase activity
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines2/drugbank_small.nt
The resource does not appear as an object