Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08545"

Predicate	Value (sorted: none)
ns1:description	" experimental This compound belongs to the anilides. These are organic heterocyclic compounds derived fromÂ oxoacidsÂ RkE(=O)l(OH)mÂ (lÂ not 0) by replacing anÂ OHÂ group by theÂ 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 "
rdfs:label	"(1R)-1-PHENYLETHYL 4-(ACETYLAMINO)BENZYLPHOSPHONATE"
rdf:type	ns1:drugs

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