Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08195"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| rdfs:label |
"(1R)-2-[(CYANOMETHYL)AMINO]-1-({[2-(DIFLUOROMETHOXY)BENZYL]SULFONYL}METHYL)-2-OXOETHYL MORPHOLINE-4-CARBOXYLATE"
|
| drugbank:description |
"
experimental
This compound belongs to the morpholine carboxylic acids. These are heterocyclic compounds containing a morpholine ring substituted by one or more carboxylic acid groups.
Morpholine Carboxylic Acids
Organic Compounds
Heterocyclic Compounds
Oxazinanes
Morpholines
Phenol Ethers
Alkyl Aryl Ethers
Sulfones
Tertiary Amines
Secondary Carboxylic Acid Amides
Sulfoxides
Carbamic Acids and Derivatives
Polyamines
Nitriles
Carboxylic Acids
Enolates
Alkyl Fluorides
Organofluorides
phenol ether
alkyl aryl ether
benzene
sulfone
sulfonyl
carboxamide group
secondary carboxylic acid amide
sulfoxide
carbamic acid derivative
tertiary amine
polyamine
ether
enolate
carboxylic acid derivative
carbonitrile
nitrile
carboxylic acid
amine
organohalogen
organofluoride
alkyl halide
alkyl fluoride
organonitrogen compound
logP
0.95
ALOGPS
logS
-3.2
ALOGPS
Water Solubility
3.20e-01 g/l
ALOGPS
logP
-0.21
ChemAxon
IUPAC Name
(1R)-1-[(cyanomethyl)carbamoyl]-2-({[2-(difluoromethoxy)phenyl]methane}sulfonyl)ethyl morpholine-4-carboxylate
ChemAxon
Traditional IUPAC Name
(1R)-1-(cyanomethylcarbamoyl)-2-{[2-(difluoromethoxy)phenyl]methanesulfonyl}ethyl morpholine-4-carboxylate
ChemAxon
Molecular Weight
461.437
ChemAxon
Monoisotopic Weight
461.106827141
ChemAxon
SMILES
[H][C@@](CS(=O)(=O)CC1=C(OC(F)F)C=CC=C1)(OC(=O)N1CCOCC1)C(=O)NCC#N
ChemAxon
Molecular Formula
C18H21F2N3O7S
ChemAxon
InChI
InChI=1S/C18H21F2N3O7S/c19-17(20)29-14-4-2-1-3-13(14)11-31(26,27)12-15(16(24)22-6-5-21)30-18(25)23-7-9-28-10-8-23/h1-4,15,17H,6-12H2,(H,22,24)/t15-/m0/s1
ChemAxon
InChIKey
InChIKey=YKWHKILAGONYKL-HNNXBMFYSA-N
ChemAxon
Polar Surface Area (PSA)
135.03
ChemAxon
Refractivity
101.64
ChemAxon
Polarizability
40.88
ChemAxon
Rotatable Bond Count
10
ChemAxon
H Bond Acceptor Count
7
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
6.95
ChemAxon
pKa (strongest basic)
-4.1
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
9547943
PubChem Substance
99444666
ChemSpider
7826878
PDB
MO9
BE0001646
Cathepsin S
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 S
Involved in cysteine-type endopeptidase activity
Thiol protease. Key protease responsible for the removal of the invariant chain from MHC class II molecules. The bond- specificity of this proteinase is in part similar to the specificities of cathepsin L and cathepsin N
CTSS
1q21
Lysosome
None
8.45
37496.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:2545
GenAtlas
CTSS
GeneCards
CTSS
GenBank Gene Database
S93414
GenBank Protein Database
248406
UniProtKB
P25774
UniProt Accession
CATS_HUMAN
Cathepsin S precursor
EC 3.4.22.27
>Cathepsin S precursor
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVM
LHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVD
WREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGC
NGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKE
AVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSW
GHNFGEEGYIRMARNKGNHCGIASFPSYPEI
>996 bp
ATGAAACGGCTGGTTTGTGTGCTCTTGGTGTGCTCCTCTGCAGTGGCACAGTTGCATAAA
GATCCTACCCTGGATCACCACTGGCATCTCTGGAAGAAAACCTATGGCAAACAATACAAG
GAAAAGAATGAAGAAGCAGTACGACGTCTCATCTGGGAAAAGAATCTAAAGTTTGTGATG
CTTCACAACCTGGAGCATTCAATGGGAATGCACTCATACGATCTGGGCATGAACCACCTG
GGAGACATGACCAGTGAAGAAGTGATGTCTTTGACGAGTTCCCTGAGAGTTCCCAGCCAG
TGGCAGAGAAATATCACATATAAGTCAAACCCTAATCGGATATTGCCTGATTCTGTGGAC
TGGAGAGAGAAAGGGTGTGTTACTGAAGTGAAATATCAAGGTTCTTGTGGTGCTTGCTGG
GCTTTCAGTGCTGTGGGGGCCCTGGAAGCACAGCTGAAGCTGAAAACAGGAAAGCTGGTG
ACTCTCAGTGCCCAGAACCTGGTGGATTGCTCAACTGAAAAATATGGAAACAAAGGCTGC
AATGGTGGCTTCATGACAACGGCTTTCCAGTACATCATTGATAACAAGGGCATCGACTCA
GACGCTTCCTATCCCTACAAAGCCATGGATCAGAAATGTCAATATGACTCAAAATATCGT
GCTGCCACATGTTCAAAGTACACTGAACTTCCTTATGGGAGAGAAGATGTCCTGAAAGAA
GCTGTGGCCAATAAAGGCCCAGTGTCTGTTGGTGTAGATGCGCGTCATCCTTCTTTCTTC
CTCTACAGAAGTGGTGTCTACTATGAACCATCCTGTACTCAGAATGTGAATCATGGTGTA
CTTGTGGTTGGCTATGGTGATCTTAATGGGAAAGAATACTGGCTTGTGAAAAACAGCTGG
GGCCACAACTTTGGTGAAGAAGGATATATTCGGATGGCAAGAAATAAAGGAAATCATTGT
GGGATTGCTAGCTTTCCCTCTTACCCAGAAATCTAG
PF00112
Peptidase_C1
PF08246
Inhibitor_I29
function
catalytic activity
function
hydrolase activity
function
peptidase activity
function
endopeptidase activity
function
cysteine-type endopeptidase activity
function
cysteine-type peptidase 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