Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07592"
| Predicate | Value (sorted: none) |
|---|---|
| rdfs:label |
"(1R)-2-METHYL-1-(PHENYLMETHYL)PROPYL[(1S)-1-FORMYLPENTYL]CARBAMATE"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the benzene and substituted derivatives. These are aromatic compounds containing at least one benzene ring.
Benzene and Substituted Derivatives
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Carbamic Acids and Derivatives
Ethers
Polyamines
Enolates
Aldehydes
carbamic acid derivative
enolate
polyamine
ether
organonitrogen compound
amine
aldehyde
logP
3.7
ALOGPS
logS
-4.5
ALOGPS
Water Solubility
9.58e-03 g/l
ALOGPS
logP
4.43
ChemAxon
IUPAC Name
(2R)-3-methyl-1-phenylbutan-2-yl N-[(2S)-1-oxohexan-2-yl]carbamate
ChemAxon
Traditional IUPAC Name
(2R)-3-methyl-1-phenylbutan-2-yl N-[(2S)-1-oxohexan-2-yl]carbamate
ChemAxon
Molecular Weight
305.4119
ChemAxon
Monoisotopic Weight
305.199093735
ChemAxon
SMILES
[H][C@@](CCCC)(NC(=O)O[C@]([H])(CC1=CC=CC=C1)C(C)C)C=O
ChemAxon
Molecular Formula
C18H27NO3
ChemAxon
InChI
InChI=1S/C18H27NO3/c1-4-5-11-16(13-20)19-18(21)22-17(14(2)3)12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,4-5,11-12H2,1-3H3,(H,19,21)/t16-,17+/m0/s1
ChemAxon
InChIKey
InChIKey=ZLZXUNHJWVLGTE-DLBZAZTESA-N
ChemAxon
Polar Surface Area (PSA)
55.4
ChemAxon
Refractivity
87.15
ChemAxon
Polarizability
34.78
ChemAxon
Rotatable Bond Count
10
ChemAxon
H Bond Acceptor Count
2
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
14.01
ChemAxon
pKa (strongest basic)
-7.3
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
10062713
PubChem Substance
99444063
ChemSpider
8238256
PDB
CT1
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
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object