Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08287"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
experimental
This compound belongs to the anisoles. These are organic compounds contaiing a methoxybenzene or a derivative thereof.
Anisoles
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Phenol Ethers
Alkyl Aryl Ethers
Sulfones
Sulfoxides
Secondary Carboxylic Acid Amides
Enolates
Polyamines
Carboxylic Acids
Monoalkylamines
alkyl aryl ether
sulfonyl
sulfone
sulfoxide
secondary carboxylic acid amide
carboxamide group
enolate
carboxylic acid derivative
ether
carboxylic acid
polyamine
primary aliphatic amine
amine
primary amine
organonitrogen compound
logP
0.96
ALOGPS
logS
-3
ALOGPS
Water Solubility
3.15e-01 g/l
ALOGPS
logP
0.76
ChemAxon
IUPAC Name
(1R,2R)-N-(2-aminoethyl)-2-{[(4-methoxybenzene)sulfonyl]methyl}cyclohexane-1-carboxamide
ChemAxon
Traditional IUPAC Name
(1R,2R)-N-(2-aminoethyl)-2-[(4-methoxybenzenesulfonyl)methyl]cyclohexane-1-carboxamide
ChemAxon
Molecular Weight
354.464
ChemAxon
Monoisotopic Weight
354.16132802
ChemAxon
SMILES
[H][C@@]1(CS(=O)(=O)C2=CC=C(OC)C=C2)CCCC[C@@]1([H])C(=O)NCCN
ChemAxon
Molecular Formula
C17H26N2O4S
ChemAxon
InChI
InChI=1S/C17H26N2O4S/c1-23-14-6-8-15(9-7-14)24(21,22)12-13-4-2-3-5-16(13)17(20)19-11-10-18/h6-9,13,16H,2-5,10-12,18H2,1H3,(H,19,20)/t13-,16+/m0/s1
ChemAxon
InChIKey
InChIKey=QTGNVZPFJQOWFL-XJKSGUPXSA-N
ChemAxon
Polar Surface Area (PSA)
98.49
ChemAxon
Refractivity
93.1
ChemAxon
Polarizability
38.31
ChemAxon
Rotatable Bond Count
7
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
14.96
ChemAxon
pKa (strongest basic)
8.76
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
11840970
PubChem Substance
99444758
ChemSpider
10015473
PDB
NOQ
BE0003417
Cathepsin K
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
Cathepsin K
Involved in cysteine-type endopeptidase activity
Closely involved in osteoclastic bone resorption and may participate partially in the disorder of bone remodeling. Displays potent endoprotease activity against fibrinogen at acid pH. May play an important role in extracellular matrix degradation
CTSK
1q21
Lysosome
None
8.65
36966.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:2536
GenAtlas
CTSK
GenBank Gene Database
U13665
UniProtKB
P43235
UniProt Accession
CATK_HUMAN
Cathepsin K precursor
Cathepsin O
Cathepsin O2
Cathepsin X
EC 3.4.22.38
>Cathepsin K
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIH
NLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVD
YRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGG
YMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVA
RVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGE
NWGNKGYILMARNKNNACGIANLASFPKM
>990 bp
ATGTGGGGGCTCAAGGTTCTGCTGCTACCTGTGGTGAGCTTTGCTCTGTACCCTGAGGAG
ATACTGGACACCCACTGGGAGCTATGGAAGAAGACCCACAGGAAGCAATATAACAACAAG
GTGGATGAAATCTCTCGGCGTTTAATTTGGGAAAAAAACCTGAAGTATATTTCCATCCAT
AACCTTGAGGCTTCTCTTGGTGTCCATACATATGAACTGGCTATGAACCACCTGGGGGAC
ATGACCAGTGAAGAGGTGGTTCAGAAGATGACTGGACTCAAAGTACCCCTGTCTCATTCC
CGCAGTAATGACACCCTTTATATCCCAGAATGGGAAGGTAGAGCCCCAGACTCTGTCGAC
TATCGAAAGAAAGGATATGTTACTCCTGTCAAAAATCAGGGTCAGTGTGGTTCCTGTTGG
GCTTTTAGCTCTGTGGGTGCCCTGGAGGGCCAACTCAAGAAGAAAACTGGCAAACTCTTA
AATCTGAGTCCCCAGAACCTAGTGGATTGTGTGTCTGAGAATGATGGCTGTGGAGGGGGC
TACATGACCAATGCCTTCCAATATGTGCAGAAGAACCGGGGTATTGACTCTGAAGATGCC
TACCCATATGTGGGACAGGAAGAGAGTTGTATGTACAACCCAACAGGCAAGGCAGCTAAA
TGCAGAGGGTACAGAGAGATCCCCGAGGGGAATGAGAAAGCCCTGAAGAGGGCAGTGGCC
CGAGTGGGACCTGTCTCTGTGGCCATTGATGCAAGCCTGACCTCCTTCCAGTTTTACAGC
AAAGGTGTGTATTATGATGAAAGCTGCAATAGCGATAATCTGAACCATGCGGTTTTGGCA
GTGGGATATGGAATCCAGAAGGGAAACAAGCACTGGATAATTAAAAACAGCTGGGGAGAA
AACTGGGGAAACAAAGGATATATCCTCATGGCTCGAAATAAGAACAACGCCTGTGGCATT
GCCAACCTGGCCAGCTTCCCCAAGATGTGA
PF00112
Peptidase_C1
PF08246
Inhibitor_I29
function
endopeptidase activity
function
cysteine-type endopeptidase activity
function
cysteine-type peptidase activity
function
catalytic activity
function
hydrolase activity
function
peptidase activity
process
proteolysis
process
physiological process
process
metabolism
process
macromolecule metabolism
process
protein metabolism
process
cellular protein metabolism
"
|
| rdf:type | |
| rdfs:label |
"(1R,2R)-N-(2-AMINOETHYL)-2-{[(4-METHOXYPHENYL)SULFONYL]METHYL}CYCLOHEXANECARBOXAMIDE"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object