Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03752"
| Predicate | Value (sorted: none) |
|---|---|
| owl:sameAs | |
| drugbank:description |
"
experimental
This compound belongs to the phenylpropanoic acids. These are compounds whose structure contain a benzene ring conjugated to a propanoic acid.
Phenylpropanoic Acids
Organic Compounds
Phenylpropanoids and Polyketides
Phenylpropanoic Acids
Phenylacetic Acid Derivatives
Aromatic Monoterpenes
Acetophenones
Thiophene Carboxylic Acids and Derivatives
Benzoyl Derivatives
Aryl Iodides
Ketones
Carboxylic Acids
Polyamines
Enolates
Organoiodides
acetophenone
thiophene carboxylic acid or derivative
benzoyl
aryl halide
benzene
aryl iodide
thiophene
ketone
carboxylic acid
carboxylic acid derivative
polyamine
enolate
organoiodide
carbonyl group
organohalogen
logP
4.11
ALOGPS
logS
-5
ALOGPS
Water Solubility
3.68e-03 g/l
ALOGPS
logP
4.62
ChemAxon
IUPAC Name
(2S)-2-{4-[(5-iodothiophen-2-yl)carbonyl]phenyl}propanoic acid
ChemAxon
Traditional IUPAC Name
(2S)-2-{4-[(5-iodothiophen-2-yl)carbonyl]phenyl}propanoic acid
ChemAxon
Molecular Weight
386.205
ChemAxon
Monoisotopic Weight
385.947358328
ChemAxon
SMILES
[H][C@@](C)(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=C(I)S1
ChemAxon
Molecular Formula
C14H11IO3S
ChemAxon
InChI
InChI=1S/C14H11IO3S/c1-8(14(17)18)9-2-4-10(5-3-9)13(16)11-6-7-12(15)19-11/h2-8H,1H3,(H,17,18)/t8-/m0/s1
ChemAxon
InChIKey
InChIKey=UIZPHGUBGPJBAR-QMMMGPOBSA-N
ChemAxon
Polar Surface Area (PSA)
54.37
ChemAxon
Refractivity
81.93
ChemAxon
Polarizability
32.84
ChemAxon
Rotatable Bond Count
4
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
3.8
ChemAxon
pKa (strongest basic)
-7.8
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
447834
PubChem Substance
46506601
ChemSpider
394812
PDB
ISF
BE0000017
Prostaglandin G/H synthase 1
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 1
Involved in peroxidase activity
May play an important role in regulating or promoting cell proliferation in some normal and neoplastically transformed cells
PTGS1
9q32-q33.3
Microsome; microsomal membrane; peripheral membrane protein
None
7.39
68657.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:9604
GenAtlas
PTGS1
GeneCards
PTGS1
GenBank Gene Database
M31822
GenBank Protein Database
387018
UniProtKB
P23219
UniProt Accession
PGH1_HUMAN
COX-1
Cyclooxygenase- 1
EC 1.14.99.1
PGH synthase 1
PGHS-1
PHS 1
Prostaglandin G/H synthase 1 precursor
Prostaglandin H2 synthase 1
Prostaglandin-endoperoxide synthase 1
>Prostaglandin G/H synthase 1 precursor
MSRSLLLRFLLFLLLLPPLPVLLADPGAPTPVNPCCYYPCQHQGICVRFGLDRYQCDCTR
TGYSGPNCTIPGLWTWLRNSLRPSPSFTHFLLTHGRWFWEFVNATFIREMLMRLVLTVRS
NLIPSPPTYNSAHDYISWESFSNVSYYTRILPSVPKDCPTPMGTKGKKQLPDAQLLARRF
LLRRKFIPDPQGTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQ
YQLRLFKDGKLKYQVLDGEMYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLY
ATLWLREHNRVCDLLKAEHPTWGDEQLFQTTRLILIGETIKIVIEEYVQQLSGYFLQLKF
DPELLFGVQFQYRNRIAMEFNHLYHWHPLMPDSFKVGSQEYSYEQFLFNTSMLVDYGVEA
LVDAFSRQIAGRIGGGRNMDHHILHVAVDVIRESREMRLQPFNEYRKRFGMKPYTSFQEL
VGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEIGAPFSLKGLLGNPICS
PEYWKPSTFGGEVGFNIVKTATLKKLVCLNTKTCPYVSFRVPDASQDDGPAVERPSTEL
>1800 bp
ATGAGCCGGAGTCTCTTGCTCCGGTTCTTGCTGTTGCTGCTCCTGCTCCCGCCGCTCCCC
GTCCTGCTCGCGGACCCAGGGGCGCCCACGCCAGTGAATCCCTGTTGTTACTATCCATGC
CAGCACCAGGGCATCTGTGTCCGCTTCGGCCTTGACCGCTACCAGTGTGACTGCACCCGC
ACGGGCTATTCCGGCCCCAACTGCACCATCCCTGGCCTGTGGACCTGGCTCCGGAATTCA
CTGCGGCCCAGCCCCTCTTTCACCCACTTCCTGCTCACTCACGGGCGCTGGTTCTGGGAG
TTTGTCAATGCCACCTTCATCCGAGAGATGCTCATGCTCCTGGTACTCACAGTGCGCTCC
AACCTTATCCCCAGTCCCCCCACCTACAACTCTGCACATGACTACATCAGCTGGGAGTCT
TTCTCCAACGTGAGCTATTACACTCGTATTCTGCCCTCTGTGCCTAAAGATTGCCCCACA
CCCATGGGAACCAAAGGGAAGAAGCAGTTGCCAGATGCCCAGCTCCTGGCCCGCCGCTTC
CTGCTCAGGAGGAAGTTCATACCTGACCCCCAAGGCACCAACCTCATGTTTGCCTTCTTT
GCACAACACTTCACCCACCAGTTCTTCAAAACTTCTGGCAAGATGGGTCCTGGCTTCACC
AAGGCCTTGGGCCATGGGGTAGACCTCGGCCACATTTATGGAGACAATCTGGAGCGTCAG
TATCAACTGCGGCTCTTTAAGGATGGGAAACTCAAGTACCAGGTGCTGGATGGAGAAATG
TACCCGCCCTCGGTAGAAGAGGCGCCTGTGTTGATGCACTACCCCCGAGGCATCCCGCCC
CAGAGCCAGATGGCTGTGGGCCAGGAGGTGTTTGGGCTGCTTCCTGGGCTCATGCTGTAT
GCCACGCTCTGGCTACGTGAGCACAACCGTGTGTGTGACCTGCTGAAGGCTGAGCACCCC
ACCTGGGGCGATGAGCAGCTTTTCCAGACGACCCGCCTCATCCTCATAGGGGAGACCATC
AAGATTGTCATCGAGGAGTACGTGCAGCAGCTGAGTGGCTATTTCCTGCAGCTGAAATTT
GACCCAGAGCTGCTGTTCGGTGTCCAGTTCCAATACCGCAACCGCATTGCCACGGAGTTC
AACCATCTCTACCACTGGCACCCCCTCATGCCTGACTCCTTCAAGGTGGGCTCCCAGGAG
TACAGCTACGAGCAGTTCTTGTTCAACACCTCCATGTTGGTGGACTATGGGGTTGAGGCC
CTGGTGGATGCCTTCTCTCGCCAGATTGCTGGCCGGATCGGTGGGGGCAGGAACATGGAC
CACCACATCCTGCATGTGGCTGTGGATGTCATCAGGGAGTCTCGGGAGATGCGGCTGCAG
CCCTTCAATGAGTACCGCAAGAGGTTTGGCATGAAACCCTACACCTCCTTCCAGGAGCTC
GTAGGAGAGAAGGAGATGGCAGCAGAGTTGGAGGAATTGTATGGAGACATTGATGCGTTG
GAGTTCTACCCTGGACTGCTTCTTGAAAAGTGCCATCCAAACTCTATCTTTGGGGAGAGT
ATGATAGAGATTGGGGCTCCCTTTTCCCTCAAGGGTCTCCTAGGGAATCCCATCTGTTCT
CCGGAGTACTGGAAGCCGAGCACATTTGGCGGCGAGGTGGGCTTTAACATTGTCAAGACG
GCCACACTGAAGAAGCTGGTCTGCCTCAACACCAAGACCTGTCCCTACGTTTCCTTCCGT
GTGCCGGATGCCAGTCAGGATGATGGGCCTGCTGTGGAGCGACCATCCACAGAGCTCTGA
PF03098
An_peroxidase
PF00008
EGF
function
antioxidant activity
function
peroxidase activity
"
|
| rdf:type | |
| rdfs:label |
"P-(2'-Iodo-5'-Thenoyl)Hydrotropic Acid"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object