Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02128"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
experimental
This compound belongs to the n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at his terminal nitrogen atom.
N-acyl-alpha Amino Acids and Derivatives
Organic Compounds
Organic Acids and Derivatives
Carboxylic Acids and Derivatives
Amino Acids, Peptides, and Analogues
Alpha Amino Acid Amides
Amphetamines and Derivatives
Phenylpropylamines
Pyridines and Derivatives
Secondary Carboxylic Acid Amides
Ketones
Carbamic Acids and Derivatives
Ethers
Carboxylic Acids
Enolates
Polyamines
Primary Alcohols
Aldehydes
amphetamine or derivative
phenylpropylamine
pyridine
benzene
carbamic acid derivative
carboxamide group
ketone
secondary carboxylic acid amide
primary alcohol
polyamine
carboxylic acid
enolate
ether
organonitrogen compound
carbonyl group
amine
alcohol
aldehyde
logP
1.58
ALOGPS
logS
-5
ALOGPS
Water Solubility
4.92e-03 g/l
ALOGPS
logP
3.1
ChemAxon
IUPAC Name
pyridin-3-ylmethyl N-[(1R)-1-{[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]carbamoyl}-2-phenylethyl]carbamate
ChemAxon
Traditional IUPAC Name
pyridin-3-ylmethyl N-[(1R)-1-{[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]carbamoyl}-2-phenylethyl]carbamate
ChemAxon
Molecular Weight
475.5363
ChemAxon
Monoisotopic Weight
475.210721053
ChemAxon
SMILES
OCC(=O)[C@H](CCC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)OCC1=CC=CN=C1
ChemAxon
Molecular Formula
C27H29N3O5
ChemAxon
InChI
InChI=1S/C27H29N3O5/c31-18-25(32)23(14-13-20-8-3-1-4-9-20)29-26(33)24(16-21-10-5-2-6-11-21)30-27(34)35-19-22-12-7-15-28-17-22/h1-12,15,17,23-24,31H,13-14,16,18-19H2,(H,29,33)(H,30,34)/t23-,24+/m0/s1
ChemAxon
InChIKey
InChIKey=QCUBCTPTNWPFBC-BJKOFHAPSA-N
ChemAxon
Polar Surface Area (PSA)
117.62
ChemAxon
Refractivity
130.41
ChemAxon
Polarizability
49.88
ChemAxon
Rotatable Bond Count
13
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
12.42
ChemAxon
pKa (strongest basic)
4.72
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
46936305
PubChem Substance
46507860
ChemSpider
2530271
PDB
P10
BE0001292
Cruzipain
Trypanosoma cruzi
# 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
unknown
Cruzipain
Involved in cysteine-type endopeptidase activity
The cysteine protease may play an important role in the development and differentiation of the parasites at several stages of their life cycle
Cytoplasmic
None
6.01
49836.0
Trypanosoma cruzi
GenBank Gene Database
M84342
GenBank Protein Database
162048
UniProtKB
P25779
UniProt Accession
CYSP_TRYCR
Cruzaine
Cruzipain precursor
EC 3.4.22.51
Major cysteine proteinase
>Cruzipain precursor
MSGWARALLLAAVLVVMACLVPAATASLHAEETLTSQFAEFKQKHGRVYESAAEEAFRLS
VFRENLFLARLHAAANPHATFGVTPFSDLTREEFRSRYHNGAAHFAAAQERARVPVKVEV
VGAPAAVDWRARGAVTAVKDQGQCGSCWAFSAIGNVECQWFLAGHPLTNLSEQMLVSCDK
TDSGCSGGLMNNAFEWIVQENNGAVYTEDSYPYASGEGISPPCTTSGHTVGATITGHVEL
PQDEAQIAAWLAVNGPVAVAVDASSWMTYTGGVMTSCVSEQLDHGVLLVGYNDSAAVPYW
IIKNSWTTQWGEEGYIRIAKGSNQCLVKEEASSAVVGGPGPTPEPTTTTTTSAPGPSPSY
FVQMSCTDAACIVGCENVTLPTGQCLLTTSGVSAIVTCGAETLTEEVFLTSTHCSGPSVR
SSVPLNKCNRLLRGSVEFFCGSSSSGRLADVDRQRRHQPYHSRHRRL
>1404 bp
ATGTCTGGCTGGGCGCGTGCGCTGTTGCTCGCGGCCGTCCTGGTCGTCATGGCGTGCCTC
GTCCCCGCGGCGACGGCGAGCCTGCATGCGGAGGAGACGCTGACGTCGCAATTCGCAGAA
TTCAAGCAGAAGCATGGCAGGGTGTACGAGAGCGCCGCGGAGGAGGCGTTCCGCCTGAGC
GTGTTCAGGGAGAACCTGTTTCTTGCGAGGCTGCACGCCGCGGCAAACCCACACGCGACC
TTCGGCGTCACGCCCTTCTCGGACCTCACGCGCGAGGAATTCCGGTCCCGCTACCACAAC
GGCGCGGCGCACTTTGCGGCGGCGCAGGAGCGCGCGAGAGTGCCGGTGAAGGTGGAGGTA
GTTGGCGCGCCCGCGGCAGTGGATTGGCGTGCGAGAGGCGCCGTGACAGCCGTCAAGGAC
CAGGGCCAATGCGGTTCGTGCTGGGCCTTCTCCGCCATTGGCAACGTTGAGTGCCAGTGG
TTTCTTGCCGGCCACCCGCTGACGAACCTGTCGGAGCAGATGCTCGTGTCGTGCGACAAA
ACGGACTCTGGCTGCAGTGGTGGCCTGATGAACAACGCCTTTGAGTGGATTGTGCAGGAG
AATAACGGCGCCGTGTACACGGAGGACAGCTACCCTTATGCGTCGGGCGAGGGGATATCG
CCGCCGTGCACGACGTCAGGCCACACGGTGGGTGCCACGATTACCGGTCACGTTGAATTA
CCTCAGGACGAGGCCCAAATAGCCGCATGGCTTGCAGTCAATGGCCCGGTTGCCGTTGCC
GTCGACGCCAGCAGCTGGATGACCTACACGGGCGGCGTTATGACGAGCTGCGTCTCCGAG
CAGCTGGATCACGGCGTTCTTCTCGTCGGCTACAATGACAGCGCCGCAGTGCCGTACTGG
ATCATCAAGAACTCGTGGACCACGCAGTGGGGCGAGGAAGGCTACATCCGCATTGCAAAG
GGCTCGAACCAGTGCCTTGTCAAGGAGGAGGCGAGCTCCGCGGTGGTCGGTGGTCCCGGA
CCCACTCCCGAGCCAACCACCACGACAACCACAAGTGCCCCAGGACCGTCCCCATCGTAC
TTTGTGCAGATGTCCTGCACTGACGCTGCGTGCATTGTCGGGTGCGAGAACGTGACGTTA
CCGACCGGTCAGTGTCTCCTGACCACCAGCGGCGTCTCTGCCATTGTCACGTGCGGTGCT
GAGACTCTCACAGAAGAAGTCTTCCTTACGAGTACGCACTGCAGCGGCCCATCGGTGAGG
TCCTCTGTTCCTCTCAACAAATGCAACCGGCTTTTAAGAGGCTCCGTTGAGTTCTTCTGC
GGCTCCAGCTCCAGTGGCCGACTGGCCGACGTGGACAGGCAGCGTCGCCATCAGCCATAC
CACAGCCGTCATCGCCGCCTCTGA
PF00112
Peptidase_C1
PF08246
Inhibitor_I29
function
peptidase activity
function
endopeptidase activity
function
cysteine-type endopeptidase activity
function
cysteine-type peptidase activity
function
catalytic activity
function
hydrolase activity
process
macromolecule metabolism
process
protein metabolism
process
cellular protein metabolism
process
proteolysis
process
physiological process
process
metabolism
"
|
| rdfs:label |
"[1-(3-Hydroxy-2-Oxo-1-Phenethyl-Propylcarbamoyl)2-Phenyl-Ethyl]-Carbamic Acid Pyridin-4-Ylmethyl Ester"
|
| owl:sameAs | |
| rdf:type |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object