Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07028"

Predicate	Value (sorted: none)
drugbank:description	" experimental This compound belongs to the phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. Phenoxyacetic Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenoxyacetic Acid Derivatives Salicylamides Benzamides Phenol Ethers Benzoyl Derivatives Chlorobenzenes Fluorobenzenes Alkyl Aryl Ethers Bromobenzenes Aryl Chlorides Aryl Bromides Aryl Fluorides Secondary Carboxylic Acid Amides Carboxylic Acids Polyamines Enolates Organofluorides Organobromides Organochlorides benzamide benzoyl phenol ether alkyl aryl ether bromobenzene chlorobenzene fluorobenzene aryl chloride aryl bromide aryl halide aryl fluoride carboxamide group secondary carboxylic acid amide ether carboxylic acid polyamine carboxylic acid derivative enolate organofluoride amine organohalogen organobromide organochloride organonitrogen compound logP 3.77 ALOGPS logS -5.1 ALOGPS Water Solubility 3.55e-03 g/l ALOGPS logP 3.61 ChemAxon IUPAC Name 2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamoyl}-5-chlorophenoxy)acetic acid ChemAxon Traditional IUPAC Name 2-{[(4-bromo-2-fluorophenyl)methyl]carbamoyl}-5-chlorophenoxyacetic acid ChemAxon Molecular Weight 416.626 ChemAxon Monoisotopic Weight 414.962226436 ChemAxon SMILES OC(=O)COC1=CC(Cl)=CC=C1C(=O)NCC1=C(F)C=C(Br)C=C1 ChemAxon Molecular Formula C16H12BrClFNO4 ChemAxon InChI InChI=1S/C16H12BrClFNO4/c17-10-2-1-9(13(19)5-10)7-20-16(23)12-4-3-11(18)6-14(12)24-8-15(21)22/h1-6H,7-8H2,(H,20,23)(H,21,22) ChemAxon InChIKey InChIKey=ZLIGBZRXAQNUFO-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 75.63 ChemAxon Refractivity 89.84 ChemAxon Polarizability 35.58 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.97 ChemAxon pKa (strongest basic) -1.4 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 16058629 PubChem Substance 99443499 ChemSpider 17218348 PDB 388 BE0000747 Aldose reductase 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 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 "
rdf:type	drugbank:drugs
rdfs:label	"(2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID"

All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt

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