Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB01897"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"2-(2f-Benzothiazolyl)-5-Styryl-3-(4f-Phthalhydrazidyl)Tetrazolium Chloride"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the phthalazinones. These are compounds containing a phthalazine bearing a ketone group.
Phthalazinones
Organic Compounds
Heterocyclic Compounds
Naphthyridines
Phthalazines
Benzothiazoles
Styrenes
Pyridazinones
Aminothiazoles
Tetrazoles
Polyamines
1,3-benzothiazole
styrene
pyridazinone
1,3-thiazolamine
benzene
pyridazine
thiazole
tetrazole
azole
polyamine
amine
organonitrogen compound
logP
1.76
ALOGPS
logS
-5.2
ALOGPS
Water Solubility
2.81e-03 g/l
ALOGPS
logP
2.28
ChemAxon
IUPAC Name
3-(1,3-benzothiazol-2-yl)-2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-6-yl)-5-[(E)-2-phenylethenyl]-3H-1,2$l^{5},3,4-tetrazol-2-ylium
ChemAxon
Traditional IUPAC Name
3-(1,3-benzothiazol-2-yl)-2-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-5-[(E)-2-phenylethenyl]-1,2$l^{5},3,4-tetrazol-2-ylium
ChemAxon
Molecular Weight
466.495
ChemAxon
Monoisotopic Weight
466.108618481
ChemAxon
SMILES
O=C1NNC(=O)C2=CC(=CC=C12)[N+]1=NC(\C=C\C2=CC=CC=C2)=NN1C1=NC2=C(S1)C=CC=C2
ChemAxon
Molecular Formula
C24H16N7O2S
ChemAxon
InChI
InChI=1S/C24H15N7O2S/c32-22-17-12-11-16(14-18(17)23(33)27-26-22)30-28-21(13-10-15-6-2-1-3-7-15)29-31(30)24-25-19-8-4-5-9-20(19)34-24/h1-14H,(H,28,29)/p+1/b13-10+
ChemAxon
InChIKey
InChIKey=BEIGFKLRGRRJJA-JLHYYAGUSA-O
ChemAxon
Polar Surface Area (PSA)
105.68
ChemAxon
Refractivity
151.03
ChemAxon
Polarizability
48.48
ChemAxon
Rotatable Bond Count
4
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
10.01
ChemAxon
pKa (strongest basic)
-0.54
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
6
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
6105620
PubChem Substance
46505173
PDB
O16
BE0001167
Hematopoietic prostaglandin D synthase
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
unknown
Hematopoietic prostaglandin D synthase
Involved in prostaglandin-D synthase activity
Catalyzes the conversion of PGH2 to PGD2, a prostaglandin involved in smooth muscle contraction/relaxation and a potent inhibitor of platelet aggregation
HPGDS
Cytoplasm
None
5.64
23344.0
Human
GenBank Gene Database
D82073
GenBank Protein Database
3046817
UniProtKB
O60760
UniProt Accession
HPGDS_HUMAN
EC 5.3.99.2
Glutathione-dependent PGD synthetase
H-PGDS
Hematopoietic prostaglandin D synthase
Prostaglandin-H2 D-isomerase
>Glutathione-requiring prostaglandin D synthase
MPNYKLTYFNMRGRAEIIRYIFAYLDIQYEDHRIEQADWPEIKSTLPFGKIPILEVDGLT
LHQSLAIARYLTKNTDLAGNTEMEQCHVDAIVDTLDDFMSCFPWAEKKQDVKEQMFNELL
TYNAPHLMQDLDTYLGGREWLIGNSVTWADFYWEICSTTLLVFKPDLLDNHPRLVTLRKK
VQAIPAVANWIKRRPQTKL
>600 bp
ATGCCAAACTACAAACTCACTTATTTTAATATGAGGGGGAGAGCAGAAATTATTCGTTAC
ATATTTGCTTATTTGGACATACAGTATGAAGACCACAGAATAGAACAAGCTGACTGGCCT
GAAATCAAATCAACTCTCCCATTTGGAAAAATCCCCATTTTGGAAGTTGATGGACTTACT
CTTCACCAGAGCCTAGCAATAGCAAGATATTTGACCAAAAACACAGATTTGGCTGGAAAC
ACAGAAATGGAACAATGTCATGTTGATGCTATTGTGGACACTCTGGATGATTTCATGTCA
TGTTTTCCTTGGGCAGAGAAAAAGCAAGATGTGAAAGAGCAGATGTTCAATGAGCTGCTC
ACGTATAATGCGCCTCATCTTATGCAAGACTTGGACACATATTTAGGGGGGAGAGAATGG
CTTATTGGTAACTCTGTAACTTGGGCAGACTTCTACTGGGAGATTTGCAGTACCACACTT
TTGGTCTTTAAGCCTGACCTGTTAGACAACCATCCAAGGCTGGTGACTTTACGGAAGAAA
GTCCAAGCCATTCCTGCCGTCGCTAACTGGATAAAACGAAGGCCCCAAACCAAACTCTAG
PF00043
GST_C
PF02798
GST_N
"
|
| 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