Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02712"

Predicate	Value (sorted: default)
rdfs:label	"Sorbinil"
rdf:type	ns1:drugs
ns1:description	" 68367-52-2 experimental Berkeley W. Cue, Jr., Philip D. Hammen, Stephen S. Massett, "Regeneration of 6-fluoro-4-chromanone from by-products in the synthesis of sorbinil." U.S. Patent US4431828, issued August, 1981. This compound belongs to the hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4. Hydantoins Organic Compounds Heterocyclic Compounds Azolidines Imidazolidines Benzopyrans Ureides Fluorobenzenes Alkyl Aryl Ethers Aryl Fluorides N-unsubstituted Carboxylic Acid Imides Secondary Carboxylic Acid Amides Carboxylic Acids Polyamines Organofluorides alkyl aryl ether fluorobenzene ureide aryl fluoride aryl halide benzene carboxylic acid imide, n-unsubstituted secondary carboxylic acid amide carboxamide group ether polyamine carboxylic acid carboxylic acid derivative organohalogen organofluoride organonitrogen compound Sorbinil Angiogenesis Inhibitors logP 0.59 ALOGPS logS -1.9 ALOGPS Water Solubility 2.63e+00 g/l ALOGPS logP 0.44 ChemAxon IUPAC Name (4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-imidazolidine]-2',5'-dione ChemAxon Traditional IUPAC Name sorbinil ChemAxon Molecular Weight 236.1992 ChemAxon Monoisotopic Weight 236.059720369 ChemAxon SMILES FC1=CC=C2OCC[C@]3(NC(=O)NC3=O)C2=C1 ChemAxon Molecular Formula C11H9FN2O3 ChemAxon InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1 ChemAxon InChIKey InChIKey=LXANPKRCLVQAOG-NSHDSACASA-N ChemAxon Polar Surface Area (PSA) 67.43 ChemAxon Refractivity 54.94 ChemAxon Polarizability 20.85 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 9.15 ChemAxon pKa (strongest basic) -4.9 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon logP 0.78 HANSCH,C ET AL. (1995) PubChem Compound 337359 PubChem Substance 46504981 ChemSpider 298991 BindingDB 16312 PDB SBI BE0000747 Aldose reductase Human inhibitor # Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/11752352 # 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 Aldose reductase Involved in oxidoreductase activity Catalyzes the NADPH-dependent reduction of a wide variety of carbonyl-containing compounds to their corresponding alcohols with a broad range of catalytic efficiencies AKR1B1 7q35 Cytoplasm None 6.99 35723.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:381 GenAtlas AKR1B1 GeneCards AKR1B1 GenBank Gene Database J04795 GenBank Protein Database 178487 UniProtKB P15121 UniProt Accession ALDR_HUMAN Aldehyde reductase AR EC 1.1.1.21 >Aldose reductase ASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQE KLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKE FFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPA VNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKH NKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCAL LSCTSHKDYPFHEEF >951 bp ATGGCAAGCCGTCTCCTGCTCAACAACGGCGCCAAGATGCCCATCCTGGGGTTGGGTACC TGGAAGTCCCCTCCAGGGCAGGTGACTGAGGCCGTGAAGGTGGCCATTGACGTCGGGTAC CGCCACATCGACTGTGCCCATGTGTACCAGAATGAGAATGAGGTGGGGGTGGCCATTCAG GAGAAGCTCAGGGAGCAGGTGGTGAAGCGTGAGGAGCTCTTCATCGTCAGCAAGCTGTGG TGCACGTACCATGAGAAGGGCCTGGTGAAAGGAGCCTGCCAGAAGACACTCAGCGACCTG AAGCTGGACTACCTGGACCTCTACCTTATTCACTGGCCGACTGGCTTTAAGCCTGGGAAG GAATTTTTCCCATTGGATGAGTCGGGCAATGTGGTTCCCAGTGACACCAACATTCTGGAC ACGTGGGCGGCCATGGAAGAGCTGGTGGATGAAGGGCTGGTGAAAGCTATTGGCATCTCC AACTTCAACCATCTCCAGGTGGAGATGATCTTAAACAAACCTGGCTTGAAGTATAAGCCT GCAGTTAACCAGATTGAGTGCCACCCATATCTCACTCAGGAGAAGTTAATCCAGTACTGC CAGTCCAAAGGCATCGTGGTGACCGCCTACAGCCCCCTCGGCTCTCCTGACAGGCCCTGG GCCAAGCCCGAGGACCCTTCTCTCCTGGAGGATCCCAGGATCAAGGCGATCGCAGCCAAG CACAATAAAACTACAGCCCAGGTCCTGATCCGGTTCCCCATGCAGAGGAACTTGGTGGTG ATCCCCAAGTCTGTGACACCAGAACGCATTGCTGAGAACTTTAAGGTCTTTGACTTTGAA CTGAGCAGCCAGGATATGACCACCTTACTCAGCTACAACAGGAACTGGAGGGTCTGTGCC TTGTTGAGCTGTACCTCCCACAAGGATTACCCCTTCCATGAAGAGTTTTGA PF00248 Aldo_ket_red function oxidoreductase activity function catalytic activity "
ns1:drugCategory	?:Angiogenesis Inhibitors
owl:sameAs	?:EXPT03309

All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt

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