Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08545"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(1R)-1-PHENYLETHYL 4-(ACETYLAMINO)BENZYLPHOSPHONATE"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
Anilides
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Anilides
Phosphonic Acid Esters
Secondary Carboxylic Acid Amides
Polyamines
Enolates
Carboxylic Acids
phosphonic acid ester
phosphonic acid derivative
secondary carboxylic acid amide
carboxamide group
carboxylic acid derivative
polyamine
carboxylic acid
enolate
amine
organonitrogen compound
logP
2.51
ALOGPS
logS
-3.8
ALOGPS
Water Solubility
5.69e-02 g/l
ALOGPS
logP
2.56
ChemAxon
IUPAC Name
(R)-((1R)-1-phenylethyl [(4-acetamidophenyl)methyl]phosphonate)
ChemAxon
Traditional IUPAC Name
(R)-((1R)-1-phenylethyl (4-acetamidophenyl)methylphosphonate)
ChemAxon
Molecular Weight
332.3108
ChemAxon
Monoisotopic Weight
332.105169613
ChemAxon
SMILES
[H][C@](C)(O[P@]([O-])(=O)CC1=CC=C(NC(C)=O)C=C1)C1=CC=CC=C1
ChemAxon
Molecular Formula
C17H19NO4P
ChemAxon
InChI
InChI=1S/C17H20NO4P/c1-13(16-6-4-3-5-7-16)22-23(20,21)12-15-8-10-17(11-9-15)18-14(2)19/h3-11,13H,12H2,1-2H3,(H,18,19)(H,20,21)/p-1/t13-/m1/s1
ChemAxon
InChIKey
InChIKey=YPTMOJMDCPUCJT-CYBMUJFWSA-M
ChemAxon
Polar Surface Area (PSA)
78.46
ChemAxon
Refractivity
89.17
ChemAxon
Polarizability
33.51
ChemAxon
Rotatable Bond Count
6
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
1.89
ChemAxon
pKa (strongest basic)
-4.4
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
46937159
PubChem Substance
99445016
PDB
SH4
BE0004339
Hepatitis B virus receptor binding protein
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
Hepatitis B virus receptor binding protein
Involved in receptor activity
None
8.14
38162.0
Human
HUGO Gene Nomenclature Committee (HGNC)
GNC:5525
GenBank Gene Database
AY570731
GenBank Protein Database
46326410
UniProtKB
Q6PYX1
UniProt Accession
Q6PYX1_HUMAN
>Hepatitis B virus receptor binding protein
YYYGMDVWGQGTTVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWN
SGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVEPKS
CDKTHTCPPCPAPELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYV
DGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKA
KGQPREPQVYTLPPSREEMTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLD
SDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGK
PF07654
C1-set
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object