Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03295"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| owl:sameAs | |
| drugbank:description |
"
experimental
This compound belongs to the peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
Peptides
Organic Compounds
Organic Acids and Derivatives
Carboxylic Acids and Derivatives
Amino Acids, Peptides, and Analogues
N-acyl-alpha Amino Acids and Derivatives
Alpha Amino Acid Amides
Amino Fatty Acids
Secondary Carboxylic Acid Amides
Enolates
Dialkylamines
Carboxylic Acids
Polyamines
Alkylthiols
Monoalkylamines
n-acyl-alpha amino acid or derivative
alpha-amino acid amide
alpha-amino acid or derivative
secondary carboxylic acid amide
carboxamide group
alkylthiol
polyamine
enolate
secondary amine
carboxylic acid
secondary aliphatic amine
amine
primary aliphatic amine
primary amine
organonitrogen compound
logP
-2.3
ALOGPS
logS
-3.9
ALOGPS
Water Solubility
5.66e-02 g/l
ALOGPS
logP
-6.7
ChemAxon
IUPAC Name
(2S)-2-amino-4-{[(1S)-1-{[({3-[(4-aminobutyl)amino]propyl}carbamoyl)methyl]carbamoyl}-2-sulfanylethyl]carbamoyl}butanoic acid
ChemAxon
Traditional IUPAC Name
glutathionylspermidine
ChemAxon
Molecular Weight
434.554
ChemAxon
Monoisotopic Weight
434.231138918
ChemAxon
SMILES
NCCCCNCCCNC(=O)CNC(=O)[C@@H](CS)NC(=O)CC[C@H](N)C(O)=O
ChemAxon
Molecular Formula
C17H34N6O5S
ChemAxon
InChI
InChI=1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t12-,13+/m0/s1
ChemAxon
InChIKey
InChIKey=NEDQLXHBVHSKNV-QWHCGFSZSA-N
ChemAxon
Polar Surface Area (PSA)
188.67
ChemAxon
Refractivity
110.88
ChemAxon
Polarizability
47.51
ChemAxon
Rotatable Bond Count
17
ChemAxon
H Bond Acceptor Count
8
ChemAxon
H Bond Donor Count
8
ChemAxon
pKa (strongest acidic)
1.94
ChemAxon
pKa (strongest basic)
10.75
ChemAxon
Physiological Charge
2
ChemAxon
Number of Rings
0
ChemAxon
Bioavailability
0
ChemAxon
ChEBI
16613
PubChem Compound
46936634
PubChem Substance
46505567
KEGG Compound
C05730
PDB
TS5
"
|
| rdfs:label |
"Glutathionylspermidine"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object