Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08498"
| Predicate | Value (sorted: none) |
|---|---|
| rdfs:label |
"(1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate"
|
| ns1:description |
"
experimental
This compound belongs to the isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
Isoquinolones and Derivatives
Organic Compounds
Heterocyclic Compounds
Isoquinolines and Derivatives
Isoquinolones and Derivatives
Anilides
Benzyloxycarbonyls
Benzylethers
Chlorobenzenes
Aryl Chlorides
N-unsubstituted Carboxylic Acid Imides
Secondary Carboxylic Acid Amides
Ketones
Carboxylic Acid Esters
Enolates
Carboxylic Acids
Polyamines
Dialkyl Ethers
Organochlorides
benzylether
chlorobenzene
aryl halide
benzene
aryl chloride
carboxylic acid imide, n-unsubstituted
carboxylic acid imide
carboxamide group
ketone
secondary carboxylic acid amide
carboxylic acid ester
dialkyl ether
ether
polyamine
carboxylic acid derivative
carboxylic acid
enolate
amine
organohalogen
carbonyl group
organonitrogen compound
organochloride
logP
2.5
ALOGPS
logS
-5.1
ALOGPS
Water Solubility
3.30e-03 g/l
ALOGPS
logP
2.61
ChemAxon
IUPAC Name
(S)-(3-chlorophenyl)[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamoyl]methyl acetate
ChemAxon
Traditional IUPAC Name
(S)-(3-chlorophenyl)[(1,3,4-trioxo-2H-isoquinolin-5-yl)carbamoyl]methyl acetate
ChemAxon
Molecular Weight
400.769
ChemAxon
Monoisotopic Weight
400.046213865
ChemAxon
SMILES
[H][C@@](OC(C)=O)(C(=O)NC1=CC=CC2=C1C(=O)C(=O)NC2=O)C1=CC=CC(Cl)=C1
ChemAxon
Molecular Formula
C19H13ClN2O6
ChemAxon
InChI
InChI=1S/C19H13ClN2O6/c1-9(23)28-16(10-4-2-5-11(20)8-10)19(27)21-13-7-3-6-12-14(13)15(24)18(26)22-17(12)25/h2-8,16H,1H3,(H,21,27)(H,22,25,26)/t16-/m0/s1
ChemAxon
InChIKey
InChIKey=OVSAMUIBGQSLDC-INIZCTEOSA-N
ChemAxon
Polar Surface Area (PSA)
118.64
ChemAxon
Refractivity
99.14
ChemAxon
Polarizability
37.08
ChemAxon
Rotatable Bond Count
5
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
5.51
ChemAxon
pKa (strongest basic)
-7
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
46937155
PubChem Substance
99444969
PDB
RXC
BE0001162
Caspase-3
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
Caspase-3
Involved in caspase activity
Involved in the activation cascade of caspases responsible for apoptosis execution. At the onset of apoptosis it proteolytically cleaves poly(ADP-ribose) polymerase (PARP) at a '216-Asp-|-Gly-217' bond. Cleaves and activates sterol regulatory element binding proteins (SREBPs) between the basic helix-loop- helix leucine zipper domain and the membrane attachment domain. Cleaves and activates caspase-6, -7 and -9. Involved in the cleavage of huntingtin
CASP3
4q34
Cytoplasm
None
6.51
31608.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:1504
GenAtlas
CASP3
GeneCards
CASP3
GenBank Gene Database
U13737
GenBank Protein Database
561666
UniProtKB
P42574
UniProt Accession
CASP3_HUMAN
Apopain
CASP-3
Caspase-3 precursor
CPP-32
Cysteine protease CPP32
EC 3.4.22.56
SCA-1
SREBP cleavage activity 1
Yama protein
>Caspase-3 precursor
MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTG
MTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLS
HGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDD
DMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVN
RKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH
>834 bp
ATGGAGAACACTGAAAACTCAGTGGATTCAAAATCCATTAAAAATTTGGAACCAAAGATC
ATACATGGAAGCGAATCAATGGACTCTGGAATATCCCTGGACAACAGTTATAAAATGGAT
TATCCTGAGATGGGTTTATGTATAATAATTAATAATAAGAATTTTCATAAAAGCACTGGA
ATGACATCTCGGTCTGGTACAGATGTCGATGCAGCAAACCTCAGGGAAACATTCAGAAAC
TTGAAATATGAAGTCAGGAATAAAAATGATCTTACACGTGAAGAAATTGTGGAATTGATG
CGTGATGTTTCTAAAGAAGATCACAGCAAAAGGAGCAGTTTTGTTTGTGTGCTTCTGAGC
CATGGTGAAGAAGGAATAATTTTTGGAACAAATGGACCTGTTGACCTGAAAAAAATAACA
AACTTTTTCAGAGGGGATCGTTGTAGAAGTCTAACTGGAAAACCCAAACTTTTCATTATT
CAGGCCTGCCGTGGTACAGAACTGGACTGTGGCATTGAGACAGACAGTGGTGTTGATGAT
GACATGGCGTGTCATAAAATACCAGTGGATGCCGACTTCTTGTATGCATACTCCACAGCA
CCTGGTTATTATTCTTGGCGAAATTCAAAGGATGGCTCCTGGTTCATCCAGTCGCTTTGT
GCCATGCTGAAACAGTATGCCGACAAGCTTGAATTTATGCACATTCTTACCCGGGTTAAC
CGAAAGGTGGCAACAGAATTTGAGTCCTTTTCCTTTGACGCTACTTTTCATGCAAAGAAA
CAGATTCCATGTATTGTTTCCATGCTCACAAAAGAACTCTATTTTTATCACTAA
PF00656
Peptidase_C14
function
peptidase activity
function
endopeptidase activity
function
cysteine-type endopeptidase activity
function
caspase activity
function
catalytic activity
function
hydrolase activity
process
protein metabolism
process
cellular protein metabolism
process
proteolysis
process
physiological process
process
metabolism
process
macromolecule metabolism
"
|
| rdf:type |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object