Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07093"

Predicate	Value (sorted: none)
rdf:type	drugbank:drugs
drugbank:description	" experimental This compound belongs to the benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-member ring with four carbon atoms, one nitrogen atom and one sulfur atom). Benzothiazoles Organic Compounds Heterocyclic Compounds Benzothiazoles Chlorobenzenes Pyrimidones Aryl Chlorides Hydropyrimidines Thiazoles Polyamines Enolates Carboxylic Acids Organochlorides chlorobenzene pyrimidone aryl chloride aryl halide benzene hydropyrimidine pyrimidine thiazole azole polyamine enolate carboxylic acid derivative carboxylic acid organohalogen amine organochloride organonitrogen compound logP 1.98 ALOGPS logS -4.5 ALOGPS Water Solubility 1.18e-02 g/l ALOGPS logP 1.43 ChemAxon IUPAC Name 2-{3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}acetic acid ChemAxon Traditional IUPAC Name {3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl}acetic acid ChemAxon Molecular Weight 351.765 ChemAxon Monoisotopic Weight 351.00805422 ChemAxon SMILES OC(=O)CN1C=CC(=O)N(CC2=NC3=CC(Cl)=CC=C3S2)C1=O ChemAxon Molecular Formula C14H10ClN3O4S ChemAxon InChI InChI=1S/C14H10ClN3O4S/c15-8-1-2-10-9(5-8)16-11(23-10)6-18-12(19)3-4-17(14(18)22)7-13(20)21/h1-5H,6-7H2,(H,20,21) ChemAxon InChIKey InChIKey=RQWICELTTDJODO-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 90.81 ChemAxon Refractivity 81.66 ChemAxon Polarizability 32.58 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 3.74 ChemAxon pKa (strongest basic) 2.3 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 10450624 PubChem Substance 99443564 ChemSpider 8626041 PDB 47D 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 "
rdfs:label	"{3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID"

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

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