Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07030"

Predicate	Value (sorted: default)
rdfs:label	"(5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID"
rdf:type	drugbank:drugs
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 Nitrobenzenes Benzamides Phenol Ethers Benzoyl Derivatives Alkyl Aryl Ethers Chlorobenzenes Aryl Chlorides Nitronic Acids Secondary Carboxylic Acid Amides Nitro Compounds Enolates Carboxylic Acids Polyamines Organic Oxoazanium Compounds Organochlorides nitrobenzene benzamide benzoyl phenol ether alkyl aryl ether chlorobenzene aryl chloride aryl halide nitronic acid secondary carboxylic acid amide nitro compound carboxamide group organic oxoazanium ether enolate polyamine carboxylic acid derivative carboxylic acid amine organohalogen organonitrogen compound organochloride logP 2.88 ALOGPS logS -4.7 ALOGPS Water Solubility 7.55e-03 g/l ALOGPS logP 2.64 ChemAxon IUPAC Name 2-(5-chloro-2-{[(3-nitrophenyl)methyl]carbamoyl}phenoxy)acetic acid ChemAxon Traditional IUPAC Name 5-chloro-2-{[(3-nitrophenyl)methyl]carbamoyl}phenoxyacetic acid ChemAxon Molecular Weight 364.737 ChemAxon Monoisotopic Weight 364.046213865 ChemAxon SMILES OC(=O)COC1=CC(Cl)=CC=C1C(=O)NCC1=CC(=CC=C1)[N+]([O-])=O ChemAxon Molecular Formula C16H13ClN2O6 ChemAxon InChI InChI=1S/C16H13ClN2O6/c17-11-4-5-13(14(7-11)25-9-15(20)21)16(22)18-8-10-2-1-3-12(6-10)19(23)24/h1-7H,8-9H2,(H,18,22)(H,20,21) ChemAxon InChIKey InChIKey=VABIMMIJVWNHFI-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 121.45 ChemAxon Refractivity 89.32 ChemAxon Polarizability 34.28 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3 ChemAxon pKa (strongest basic) -1.3 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 16058630 PubChem Substance 99443501 ChemSpider 13438895 PDB 393 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 "

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

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