Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03475"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| rdfs:label |
"1-[4-Carboxy-2-(3-Pentylamino)Phenyl]-5,5'-Di(Hydroxymethyl)Pyrrolidin-2-One"
|
| owl:sameAs | |
| drugbank:description |
"
experimental
This compound belongs to the phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond.
Phenylpyrrolidines
Organic Compounds
Heterocyclic Compounds
Pyrrolidines
Phenylpyrrolidines
Aminobenzoic Acid Derivatives
Benzoic Acids
Benzoyl Derivatives
Pyrrolidones
Tertiary Carboxylic Acid Amides
Pyrroles
Polyols
Tertiary Amines
Lactams
Enolates
Carboxylic Acids
Secondary Amines
Polyamines
Primary Alcohols
benzoic acid
benzoic acid or derivative
benzoyl
benzene
pyrrolidone
pyrrole
tertiary carboxylic acid amide
carboxamide group
tertiary amine
lactam
polyol
primary alcohol
secondary amine
carboxylic acid derivative
polyamine
enolate
carboxylic acid
amine
organonitrogen compound
alcohol
logP
1.64
ALOGPS
logS
-2.4
ALOGPS
Water Solubility
1.47e+00 g/l
ALOGPS
logP
0.52
ChemAxon
IUPAC Name
4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(pentan-3-yl)amino]benzoic acid
ChemAxon
Traditional IUPAC Name
4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid
ChemAxon
Molecular Weight
350.4094
ChemAxon
Monoisotopic Weight
350.184171952
ChemAxon
SMILES
CCC(CC)NC1=CC(=CC=C1N1C(=O)CCC1(CO)CO)C(O)=O
ChemAxon
Molecular Formula
C18H26N2O5
ChemAxon
InChI
InChI=1S/C18H26N2O5/c1-3-13(4-2)19-14-9-12(17(24)25)5-6-15(14)20-16(23)7-8-18(20,10-21)11-22/h5-6,9,13,19,21-22H,3-4,7-8,10-11H2,1-2H3,(H,24,25)
ChemAxon
InChIKey
InChIKey=BNIJJJRESBVRNB-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
110.1
ChemAxon
Refractivity
94.74
ChemAxon
Polarizability
36.89
ChemAxon
Rotatable Bond Count
8
ChemAxon
H Bond Acceptor Count
6
ChemAxon
H Bond Donor Count
4
ChemAxon
pKa (strongest acidic)
4.94
ChemAxon
pKa (strongest basic)
3.75
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
ChEBI
45265
PubChem Compound
444508
PubChem Substance
46505361
ChemSpider
392423
PDB
RA2
BE0001930
Neuraminidase
Influenza B virus (strain B/Lee/1940)
# 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
# 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
Neuraminidase
Catalyzes the removal of terminal sialic acid residues from viral and cellular glycoconjugates. Cleaves off the terminal sialic acids on the glycosylated HA during virus budding to facilitate virus release. Additionally helps virus spread through the circulation by further removing sialic acids from the cell surface. These cleavages prevent self-aggregation and ensure the efficient spread of the progeny virus from cell to cell. Otherwise, infection would be limited to one round of replication. Described as a receptor-destroying enzyme because it cleaves a terminal sialic acid from the cellular receptors. May facilitate viral invasion of the upper airways by cleaving the sialic acid moities on the mucin of the airway epithelial cells
NA
Virion; virion membrane. Cell membrane; apical cell membrane; single-pass type II membrane protein (
7-35
7.24
51442.0
Influenza B virus (strain B/Lee/1940)
GenBank Gene Database
J02095
GenBank Protein Database
325236
UniProtKB
P03474
UniProt Accession
NRAM_INBLE
EC 3.2.1.18
>Neuraminidase
MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTMSLECTNASNA
QTVNHSATKEMTFPPPEPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFV
ACGPKECRHFALTHYAAQPGGYYNGTRKDRNKLRHLVSVKLGKIPTVENSIFHMAAWSGS
ACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMI
TDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKR
PFVKLNVETDTAEIRLMCTKTYLDTPRPDDGSIAGPCESNGDKWLGGIKGGFVHQRMASK
IGRWYSRTMSKTNRMGMELYVKYDGDPWTDSDALTLSGVMVSIEEPGWYSFGFEIKDKKC
DVPCIGIEMVHDGGKDTWHSAATAIYCLMGSGQLLWDTVTGVDMAL
>1401 bp
ATGCTACCTTCAACTGTACAAACATTAACCCTATTACTCACATCAGGGGGAGTATTATTA
TCACTATATGTGTCAGCCTCATTGTCATACTTATTGTATTCGGATGTATTGCTAAAATTT
TCATCAACAAAAACAACTGCACCAACAATGTCATTAGAGTGCACAAACGCATCAAATGCC
CAGACTGTGAACCATTCTGCAACAAAAGAGATGACATTTCCACCCCCAGAGCCGGAGTGG
ACATACCCTCGTTTATCTTGCCAGGGCTCAACCTTTCAGAAGGCACTCCTAATTAGCCCT
CATAGGTTCGGAGAGATCAAAGGAAACTCAGCTCCCTTGATAATAAGAGAACCTTTTGTT
GCTTGTGGACCAAAAGAATGCAGACACTTTGCTCTGACCCATTATGCAGCTCAGCCGGGG
GGATACTACAATGGAACAAGAAAGGACAGAAACAAGCTGAGGCATCTAGTATCAGTCAAA
TTGGGAAAAATCCCAACTGTGGAAAACTCCATTTTCCACATGGCAGCTTGGAGCGGATCC
GCATGCCATGATGGTAGAGAATGGACATATATCGGAGTTGATGGTCCTGACAATGATGCA
TTGGTCAAAATAAAATATGGAGAAGCATATACTGACACATATCATTCCTATGCACACAAC
ATCCTAAGAACACAAGAAAGTGCCTGCAATTGCATCGGGGGAGATTGTTATCTTATGATA
ACAGACGGCTCAGCTTCAGGAATTAGTAAATGCAGATTTCTTAAAATTAGAGAGGGTCGA
ATAATAAAAGAAATACTTCCAACAGGAAGAGTGGAGCACACTGAAGAGTGCACATGCGGG
TTCGCCAGCAATAAAACCATAGAATGTGCCTGTAGAGACAACAGTTACACAGCAAAAAGA
CCCTTTGTCAAATTAAATGTGGAAACTGATACAGCTGAAATAAGATTGATGTGCACAAAG
ACTTATCTAGACACTCCCAGACCGGATGATGGAAGCATAGCAGGGCCTTGCGAATCTAAT
GGAGACAAGTGGCTTGGAGGCATCAAAGGAGGATTCGTCCATCAAAGAATGGCATCTAAG
ATTGGAAGATGGTACTCCCGAACGATGTCTAAAACTAACAGAATGGGGATGGAACTGTAT
GTAAAGTATGATGGTGACCCATGGACTGACAGTGATGCTCTTACTCTTAGTGGAGTAATG
GTTTCCATAGAAGAACCTGGTTGGTATTCTTTTGGCTTCGAAATAAAGGACAAGAAATGT
GATGTCCCTTGTATTGGGATAGAGATGGTACACGATGGTGGAAAAGATACTTGGCATTCA
GCTGCAACAGCCATTTACTGTTTGATGGGCTCAGGACAATTGCTATGGGACACTGTCACA
GGCGTTGATATGGCTTTATAA
PF00064
Neur
component
cell
component
membrane
function
hydrolase activity, acting on glycosyl bonds
function
hydrolase activity, hydrolyzing O-glycosyl compounds
function
alpha-sialidase activity
function
exo-alpha-sialidase activity
function
catalytic activity
function
hydrolase activity
process
physiological process
process
metabolism
process
macromolecule metabolism
process
carbohydrate metabolism
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object