Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07350"
| Predicate | Value (sorted: none) |
|---|---|
| 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
N-methylpyrroles
Enones
Hydroxamic Acids
Polyamines
Enolates
pyrrole
enone
ketone
hydroxamic acid
carboxamide group
carboxylic acid derivative
enolate
polyamine
organonitrogen compound
amine
carbonyl group
logP
1.89
ALOGPS
logS
-3.7
ALOGPS
Water Solubility
5.39e-02 g/l
ALOGPS
logP
1.94
ChemAxon
IUPAC Name
(2E)-N-hydroxy-3-[1-methyl-4-(2-phenylacetyl)-1H-pyrrol-2-yl]prop-2-enamide
ChemAxon
Traditional IUPAC Name
(2E)-N-hydroxy-3-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]prop-2-enamide
ChemAxon
Molecular Weight
284.3098
ChemAxon
Monoisotopic Weight
284.116092388
ChemAxon
SMILES
CN1C=C(C=C1\C=C\C(=O)NO)C(=O)CC1=CC=CC=C1
ChemAxon
Molecular Formula
C16H16N2O3
ChemAxon
InChI
InChI=1S/C16H16N2O3/c1-18-11-13(10-14(18)7-8-16(20)17-21)15(19)9-12-5-3-2-4-6-12/h2-8,10-11,21H,9H2,1H3,(H,17,20)/b8-7+
ChemAxon
InChIKey
InChIKey=UFQOXIMRSMFQRI-BQYQJAHWSA-N
ChemAxon
Polar Surface Area (PSA)
71.33
ChemAxon
Refractivity
81.3
ChemAxon
Polarizability
30.18
ChemAxon
Rotatable Bond Count
5
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
9.52
ChemAxon
pKa (strongest basic)
-5.2
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
10379137
PubChem Substance
99443821
ChemSpider
8554580
PDB
AGE
BE0001608
Histone deacetylase 8
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
Histone deacetylase 8
Chromatin structure and dynamics
Responsible for the deacetylation of lysine residues on the N-terminal part of the core histones (H2A, H2B, H3 and H4). Histone deacetylation gives a tag for epigenetic repression and plays an important role in transcriptional regulation, cell cycle progression and developmental events. Histone deacetylases act via the formation of large multiprotein complexes
HDAC8
Xq13
Nucleus. Note=Excluded from the nucleoli
None
5.37
41758.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:13315
GenAtlas
HDAC8
GeneCards
HDAC8
GenBank Gene Database
AF230097
GenBank Protein Database
8118721
UniProtKB
Q9BY41
UniProt Accession
HDAC8_HUMAN
HD8
>Histone deacetylase 8
MEEPEEPADSGQSLVPVYIYSPEYVSMCDSLAKIPKRASMVHSLIEAYALHKQMRIVKPK
VASMEEMATFHTDAYLQHLQKVSQEGDDDHPDSIEYGLGYDCPATEGIFDYAAAIGGATI
TAAQCLIDGMCKVAINWSGGWHHAKKDEASGFCYLNDAVLGILRLRRKFERILYVDLDLH
HGDGVEDAFSFTSKVMTVSLHKFSPGFFPGTGDVSDVGLGKGRYYSVNVPIQDGIQDEKY
YQICESVLKEVYQAFNPKAVVLQLGADTIAGDPMCSFNMTPVGIGKCLKYILQWQLATLI
LGGGGYNLANTARCWTYLTGVILGKTLSSEIPDHEFFTAYGPDYVLEITPSCRPDRNEPH
RIQQILNYIKGNLKHVV
>1134 bp
ATGGAGGAGCCGGAGGAACCGGCGGACAGTGGGCAGTCGCTGGTCCCGGTTTATATCTAT
AGTCCCGAGTATGTCAGTATGTGTGACTCCCTGGCCAAGATCCCCAAACGGGCCAGTATG
GTGCATTCTTTGATTGAAGCATATGCACTGCATAAGCAAATGAGGATAGTTAAGCCTAAA
GTGGCCTCCATGGAGGAGATGGCCACCTTCCACACTGATGCTTATCTGCAGCATCTCCAG
AAGGTCAGCCAAGAGGGCGATGATGATCATCCGGACTCCATAGAATATGGGCTAGGTTAT
GACTGCCCAGCCACTGAAGGGATATTTGACTATGCAGCAGCTATAGGAGGGGCTACGATC
ACAGCTGCCCAATGCCTGATTGACGGAATGTGCAAAGTAGCAATTAACTGGTCTGGAGGG
TGGCATCATGCAAAGAAAGATGAAGCATCTGGTTTTTGTTATCTCAATGATGCTGTCCTG
GGAATATTACGATTGCGACGGAAATTTGAGCGTATTCTCTACGTGGATTTGGATCTGCAC
CATGGAGATGGTGTAGAAGACGCATTCAGTTTCACCTCCAAAGTCATGACCGTGTCCCTG
CACAAATTCTCCCCAGGATTTTTCCCAGGAACAGGTGACGTGTCTGATGTTGGCCTAGGG
AAGGGACGGTACTACAGTGTAAATGTGCCCATTCAGGATGGCATACAAGATGAAAAATAT
TACCAGATCTGTGAAAGTGTACTAAAGGAAGTATACCAAGCCTTTAATCCCAAAGCAGTG
GTCTTACAGCTGGGAGCTGACACAATAGCTGGGGATCCCATGTGCTCCTTTAACATGACT
CCAGTGGGAATTGGCAAGTGTCTTAAGTACATCCTTCAATGGCAGTTGGCAACACTCATT
TTGGGAGGAGGAGGCTATAACCTTGCCAACACGGCTCGATGCTGGACATACTTGACCGGG
GTCATCCTAGGGAAAACACTATCCTCTGAGATCCCAGATCATGAGTTTTTCACAGCATAT
GGTCCTGATTATGTGCTGGAAATCACGCCAAGCTGCCGGCCAGACCGCAATGAGCCCCAC
CGAATCCAACAAATCCTCAACTACATCAAAGGGAATCTGAAGCATGTGGTCTAG
PF00850
Hist_deacetyl
component
nucleus
component
organelle
component
membrane-bound organelle
component
intracellular membrane-bound organelle
function
hydrolase activity
function
histone deacetylase activity
function
hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
function
hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides
function
catalytic activity
process
metabolism
process
protein amino acid deacetylation
process
histone deacetylation
process
macromolecule metabolism
process
biopolymer metabolism
process
biopolymer modification
process
protein modification
process
physiological process
"
|
| rdfs:label |
"(2E)-N-hydroxy-3-[1-methyl-4-(phenylacetyl)-1H-pyrrol-2-yl]prop-2-enamide"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object