Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB01836"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"[4-(6-Chloro-Naphthalene-2-Sulfonyl)-Piperazin-1-Yl]-(3,4,5,6-Tetrahydro-2h-[1,4']Bipyridinyl-4-Yl)-Methanone"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
Naphthalenes
Organic Compounds
Benzenoids
Acenes and Derivatives
Naphthalenes
Benzenesulfonamides
Piperidinecarboxylic Acids
Aminopyridines and Derivatives
Chlorobenzenes
Diazinanes
Aryl Chlorides
Piperazines
Tertiary Carboxylic Acid Amides
Sulfonyls
Sulfonamides
Tertiary Amines
Polyamines
Enolates
Carboxylic Acids
Organochlorides
aminopyridine
chlorobenzene
pyridine
1,4-diazinane
aryl chloride
benzene
aryl halide
piperazine
piperidine
sulfonic acid derivative
sulfonamide
sulfonyl
tertiary carboxylic acid amide
tertiary amine
carboxamide group
polyamine
enolate
carboxylic acid derivative
carboxylic acid
organonitrogen compound
organohalogen
organochloride
amine
logP
2.97
ALOGPS
logS
-4.2
ALOGPS
Water Solubility
3.43e-02 g/l
ALOGPS
logP
2.85
ChemAxon
IUPAC Name
1-(6-chloronaphthalene-2-sulfonyl)-4-{[1-(pyridin-4-yl)piperidin-4-yl]carbonyl}piperazine
ChemAxon
Traditional IUPAC Name
1-(6-chloronaphthalene-2-sulfonyl)-4-{[1-(pyridin-4-yl)piperidin-4-yl]carbonyl}piperazine
ChemAxon
Molecular Weight
499.025
ChemAxon
Monoisotopic Weight
498.149239147
ChemAxon
SMILES
ClC1=CC=C2C=C(C=CC2=C1)S(=O)(=O)N1CCN(CC1)C(=O)C1CCN(CC1)C1=CC=NC=C1
ChemAxon
Molecular Formula
C25H27ClN4O3S
ChemAxon
InChI
InChI=1S/C25H27ClN4O3S/c26-22-3-1-21-18-24(4-2-20(21)17-22)34(32,33)30-15-13-29(14-16-30)25(31)19-7-11-28(12-8-19)23-5-9-27-10-6-23/h1-6,9-10,17-19H,7-8,11-16H2
ChemAxon
InChIKey
InChIKey=ZLAKCKVFSRSENR-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
73.82
ChemAxon
Refractivity
133.65
ChemAxon
Polarizability
51.65
ChemAxon
Rotatable Bond Count
3
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
0
ChemAxon
pKa (strongest basic)
8.72
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
5
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
446399
PubChem Substance
46507292
ChemSpider
393768
PDB
ZEN
BE0001739
Trypsin-1
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
Trypsin-1
Involved in protease activity
Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa
PRSS1
7q32-qter|7q34
Secreted protein; extracellular space
None
6.48
26558.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:9475
GenAtlas
PRSS1
GeneCards
PRSS1
GenBank Gene Database
M22612
GenBank Protein Database
521216
UniProtKB
P07477
UniProt Accession
TRY1_HUMAN
Cationic trypsinogen
EC 3.4.21.4
Serine protease 1
Trypsin I
Trypsin-1 precursor
>Trypsin-1 precursor
MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS
AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN
ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT
SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK
NTIAANS
>744 bp
ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT
GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC
CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA
GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC
CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC
AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC
GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC
ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC
CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC
AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT
GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT
GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG
AACACCATAGCTGCCAATAGCTAA
PF00089
Trypsin
function
catalytic activity
function
hydrolase activity
function
peptidase activity
function
endopeptidase activity
function
serine-type endopeptidase activity
process
metabolism
process
macromolecule metabolism
process
protein metabolism
process
cellular protein metabolism
process
proteolysis
process
physiological process
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object