Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB06962"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(5-(aminomethyl)-2H-spiro[benzofuran-3,4'-piperidine]-1'-yl)(5-(phenylethynyl)furan-2-yl)methanone"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the benzofurans. These are organic compounds containing a benzene ring fused to a furan.
Benzofurans
Organic Compounds
Heterocyclic Compounds
Benzofurans
Piperidinecarboxylic Acids
N-Acylpiperidines
Alkyl Aryl Ethers
Benzene and Substituted Derivatives
Tertiary Carboxylic Acid Amides
Furans
Tertiary Amines
Polyamines
Carboxylic Acids
Enolates
Monoalkylamines
alkyl aryl ether
piperidine
benzene
tertiary carboxylic acid amide
furan
carboxamide group
tertiary amine
carboxylic acid derivative
carboxylic acid
polyamine
ether
enolate
primary aliphatic amine
amine
primary amine
organonitrogen compound
logP
3.49
ALOGPS
logS
-4.3
ALOGPS
Water Solubility
2.04e-02 g/l
ALOGPS
logP
3.15
ChemAxon
IUPAC Name
1'-{[5-(2-phenylethynyl)furan-2-yl]carbonyl}-2H-spiro[1-benzofuran-3,4'-piperidine]-5-ylmethanamine
ChemAxon
Traditional IUPAC Name
1'-{[5-(2-phenylethynyl)furan-2-yl]carbonyl}-2H-spiro[1-benzofuran-3,4'-piperidine]-5-ylmethanamine
ChemAxon
Molecular Weight
412.4804
ChemAxon
Monoisotopic Weight
412.178692644
ChemAxon
SMILES
NCC1=CC=C2OCC3(CCN(CC3)C(=O)C3=CC=C(O3)C#CC3=CC=CC=C3)C2=C1
ChemAxon
Molecular Formula
C26H24N2O3
ChemAxon
InChI
InChI=1S/C26H24N2O3/c27-17-20-7-10-23-22(16-20)26(18-30-23)12-14-28(15-13-26)25(29)24-11-9-21(31-24)8-6-19-4-2-1-3-5-19/h1-5,7,9-11,16H,12-15,17-18,27H2
ChemAxon
InChIKey
InChIKey=YKTUSHSSKIWDRY-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
68.7
ChemAxon
Refractivity
114.75
ChemAxon
Polarizability
45.89
ChemAxon
Rotatable Bond Count
4
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest basic)
9.47
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
5
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
24180717
PubChem Substance
99443433
ChemSpider
22376201
PDB
2FF
BE0001474
Tryptase beta-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
Tryptase beta-2
Involved in protease activity
Tryptase is the major neutral protease present in mast cells and is secreted upon the coupled activation-degranulation response of this cell type
TPSB2
16p13.3
Secreted protein. Note=Released from the secretory granules upon mast cell activation
None
7.12
30515.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:14120
GenAtlas
TPSB2
GeneCards
TPSB2
GenBank Gene Database
M37488
GenBank Protein Database
179584
UniProtKB
P20231
UniProt Accession
TRYB2_HUMAN
EC 3.4.21.59
Tryptase beta-2 precursor
Tryptase II
Tryptase-2
>Tryptase beta-2 precursor
MLNLLLLALPVLASRAYAAPAPGQALQRVGIVGGQEAPRSKWPWQVSLRVHGPYWMHFCG
GSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGA
DIALLELEEPVNVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKV
PIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAG
VVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP
>828 bp
ATGCTGAATCTGCTGCTGCTGGCGCTGCCCGTCCTGGCGAGCCGCGCCTACGCGGCCCCT
GCCCCAGGCCAGGCCCTGCAGCGAGTGGGCATCGTTGGGGGTCAGGAGGCCCCCAGGAGC
AAGTGGCCCTGGCAGGTGAGCCTGAGAGTCCACGGCCCATACTGGATGCACTTCTGCGGG
GGCTCCCTCATCCACCCCCAGTGGGTGCTGACCGCAGCGCACTGCGTGGGACCGGACGTC
AAGGATCTGGCCGCCCTCAGGGTGCAACTGCGGGAGCAGCACCTCTACTACCAGGACCAG
CTGCTGCCGGTCAGCAGGATCATCGTGCACCCACAGTTCTACACCGCCCAGATCGGAGCG
GACATCGCCCTGCTGGAGCTGGAGGAGCCGGTGAAGGTCTCCAGCCACGTCCACACGGTC
ACCCTGCCCCCTGCCTCAGAGACCTTCCCCCCGGGGATGCCGTGCTGGGTCACTGGCTGG
GGCGATGTGGACAATGATGAGCGCCTCCCACCGCCATTTCCTCTGAAGCAGGTGAAGGTC
CCCATAATGGAAAACCACATTTGTGACGCAAAATACCACCTTGGCGCCTACACGGGAGAC
GACGTCCGCATCGTCCGTGACGACATGCTGTGTGCCGGGAACACCCGGAGGGACTCATGC
CAGGGCGACTCCGGAGGGCCCCTGGTGTGCAAGGTGAATGGCACCTGGCTGCAGGCGGGC
GTGGTCAGCTGGGGCGAGGGCTGTGCCCAGCCCAACCGGCCTGGCATCTACACCCGTGTC
ACCTACTACTTGGACTGGATCCACCACTATGTCCCCAAAAAGCCGTGA
PF00089
Trypsin
function
hydrolase activity
function
peptidase activity
function
endopeptidase activity
function
serine-type endopeptidase activity
function
catalytic activity
process
metabolism
process
macromolecule metabolism
process
protein metabolism
process
cellular protein metabolism
process
proteolysis
process
physiological process
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object