Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB01641"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
experimental
This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
Alpha Amino Acids and Derivatives
Organic Compounds
Organic Acids and Derivatives
Carboxylic Acids and Derivatives
Amino Acids, Peptides, and Analogues
Indoles
Imidazolyl Carboxylic Acids and Derivatives
Anilines
Imidazolinones
Primary Aromatic Amines
Substituted Pyrroles
Tertiary Carboxylic Acid Amides
Tertiary Amines
Secondary Alcohols
Polyamines
Carboxamidines
Carboxylic Acids
Enolates
Monoalkylamines
imidazolyl carboxylic acid derivative
aniline
benzene
imidazolinone
primary aromatic amine
substituted pyrrole
pyrrole
tertiary carboxylic acid amide
tertiary amine
secondary alcohol
carboxamide group
amidine
enolate
carboxylic acid amidine
polyamine
carboxylic acid
amine
primary aliphatic amine
primary amine
alcohol
organonitrogen compound
logP
-0.62
ALOGPS
logS
-3.2
ALOGPS
Water Solubility
2.11e-01 g/l
ALOGPS
logP
-3.3
ChemAxon
IUPAC Name
2-[(4Z)-4-[(4-amino-1H-indol-3-yl)methylidene]-2-[(1R,2R)-1-amino-2-hydroxypropyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid
ChemAxon
Traditional IUPAC Name
[(4Z)-4-[(4-amino-1H-indol-3-yl)methylidene]-2-[(1R,2R)-1-amino-2-hydroxypropyl]-5-oxoimidazol-1-yl]acetic acid
ChemAxon
Molecular Weight
357.3639
ChemAxon
Monoisotopic Weight
357.143704121
ChemAxon
SMILES
C[C@@H](O)[C@H](N)C1=N\C(=C/C2=CNC3=C2C(N)=CC=C3)C(=O)N1CC(O)=O
ChemAxon
Molecular Formula
C17H19N5O4
ChemAxon
InChI
InChI=1S/C17H19N5O4/c1-8(23)15(19)16-21-12(17(26)22(16)7-13(24)25)5-9-6-20-11-4-2-3-10(18)14(9)11/h2-6,8,15,20,23H,7,18-19H2,1H3,(H,24,25)/b12-5-/t8-,15+/m1/s1
ChemAxon
InChIKey
InChIKey=JUWJATLABHTRDF-JURWUIOISA-N
ChemAxon
Polar Surface Area (PSA)
158.03
ChemAxon
Refractivity
95.69
ChemAxon
Polarizability
36.62
ChemAxon
Rotatable Bond Count
5
ChemAxon
H Bond Acceptor Count
7
ChemAxon
H Bond Donor Count
5
ChemAxon
pKa (strongest acidic)
3.76
ChemAxon
pKa (strongest basic)
7.56
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
46936180
PubChem Substance
46505368
PDB
5ZA
"
|
| owl:sameAs | |
| rdfs:label |
"(5z)-2-[(1s,2r)-1-Amino-2-Hydroxypropyl]-5-[(4-Amino-1h-Indol-3-Yl)Methylene]-3-(2-Hydroxyethyl)-3,5-Dihydro-4h-Imidazol-4-One"
|
| rdf:type |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines2/drugbank_small.nt
The resource does not appear as an object