Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07559"

Predicate	Value (sorted: none)
rdf:type	drugbank:drugs
drugbank:description	" experimental This compound belongs to the chlorinated biphenyls. These are organic compounds containing at least one chlorine atom attached to either benzene ring of the biphenyl moeity. Chlorinated Biphenyls Organic Compounds Benzenoids Benzene and Substituted Derivatives Biphenyls and Derivatives Anilides Chlorobenzenes Aryl Chlorides Enones Secondary Carboxylic Acid Amides Nitriles Enolates Polyamines Carboxylic Acids Enols Organochlorides acetanilide chlorobenzene aryl halide aryl chloride enone secondary carboxylic acid amide carboxamide group carbonitrile polyamine nitrile enolate enol carboxylic acid derivative carboxylic acid organohalogen amine organochloride organonitrogen compound logP 4.43 ALOGPS logS -5.1 ALOGPS Water Solubility 2.66e-03 g/l ALOGPS logP 4.12 ChemAxon IUPAC Name (2Z)-N-[3-chloro-4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide ChemAxon Traditional IUPAC Name (2Z)-N-[3-chloro-4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide ChemAxon Molecular Weight 347.195 ChemAxon Monoisotopic Weight 346.027583052 ChemAxon SMILES C\C(O)=C(/C#N)C(=O)NC1=CC(Cl)=C(C=C1)C1=CC=CC=C1Cl ChemAxon Molecular Formula C17H12Cl2N2O2 ChemAxon InChI InChI=1S/C17H12Cl2N2O2/c1-10(22)14(9-20)17(23)21-11-6-7-13(16(19)8-11)12-4-2-3-5-15(12)18/h2-8,22H,1H3,(H,21,23)/b14-10- ChemAxon InChIKey InChIKey=DDSLONVJHZPSBB-UVTDQMKNSA-N ChemAxon Polar Surface Area (PSA) 73.12 ChemAxon Refractivity 93.16 ChemAxon Polarizability 34.19 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 5.87 ChemAxon pKa (strongest basic) -3.2 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 42617949 PubChem Substance 99444030 ChemSpider 24701735 PDB CIH BE0000382 Dihydroorotate dehydrogenase (quinone), mitochondrial 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 Dihydroorotate dehydrogenase (quinone), mitochondrial Nucleotide transport and metabolism DHODH 16q22 Mitochondrion; mitochondrial inner membrane 13-32 10.23 42868.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2867 GenAtlas DHODH GeneCards DHODH GenBank Gene Database M94065 GenBank Protein Database 555594 UniProtKB Q02127 UniProt Accession PYRD_HUMAN DHOdehase Dihydroorotate dehydrogenase, mitochondrial precursor Dihydroorotate oxidase EC 1.3.3.1 >Dihydroorotate dehydrogenase, mitochondrial precursor MAWRHLKKRAQDAVIILGGGGLLFASYLMATGDERFYAEHLMPTLQGLLDPESAHRLAVR FTSLGLLPRARFQDSDMLEVRVLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSV TPKPQEGNPRPRVFRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVN LGKNKTSVDAAEDYAEGVRVLGPLADYLVVNVSSPNTAGLRSLQGKAELRRLLTKVLQER DGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLIVTNTTVSRPAGLQGALRSET GGLSGKPLRDLSTQTIREMYALTQGRVPIIGVGGVSSGQDALEKIRAGASLVQLYTALTF WGPPVVGKVKRELEALLKEQGFGGVTDAIGADHRR >1191 bp AAATTACCGTGGAGACACCTGCAAAAGCGGGCCCAGGATGCTGTGATCATCCTGGGGGGA GGAGGACTTCTCTTCGCCTCCTACCTGATGGCCACGGGAGATGAGCGTTTCTATGCTGAA CACCTGATGCCGACTCTGCAGGGGCTGCTGGACCCGGAGTCAGCCCACAGACTGGCTGTT CGCTTCACCTCCCTGGGGCTCCTTCCACGGGCCAGATTTCAAGACTCTGACATGCTGGAA GTGAGAGTTCTGGGCCATAAATTCCGAAATCCAGTAGGAATTGCTGCAGGATTTGACAAG CATGGGGAAGCCGTGGACGGACTTTATAAGATGGGCTTTGGTTTTGTTGAGATAGGAAGT GTGACTCCAAAACCTCAGGAAGGAAACCCTAGACCCAGAGTCTTCCGCCTCCCTGAGGAC CAAGCTGTCATTAACAGGTATGGATTTAACAGTCACGGGCTTTCAGTGGTGGAACACAGG TTACGGGCCAGACAGCAGAAGCAGGCCAAGCTCACAGAAGATGGACTGCCTCTGGGGGTC AACTTGGGGAAGAACAAGACCTCAGTGGACGCCGCGGAGGACTACGCAGAAGGGGTGCGC GTACTGGGCCCCCTGGCCGACTACCTGGTGGTGAATGTGTCCAGCCCCAACACTGCCGGG CTGCGGAGCCTTCAGGGAAAGGCCGAGCTGCGCCGCCTGCTGACCAAGGTGCTGCAGGAG AGGGATGGCTTGCGGAGAGTGCACAGGCCGGCAGTCCTGGTGAAGATCGCTCCTGACCTC ACCAGCCAGGATAAGGAGGACATTGCCAGTGTGGTCAAAGAGTTGGGCATCGATGGGCTG ATTGTTACGAACACCACCGTGAGTCGCCCTGCGGGCCTCCAGGGTGCCCTGCGCTCTGAA ACAGGAGGGCTGAGTGGGAAGCCCCTCCGGGATTTATCAACTCAAACCATTCGGGAGATG TATGCACTCACCCAAGGCCGAGTTCCCATAATTGGGGTTGGTGGTGTGAGCAGCGGGCAG GACGCGCTGGAGAAGATCCGGGCAGGGGCCTCCCTGGTGCAGCTGTACACGGCCCTCACC TTCTGGGGGCCACCCGTTGTGGGCAAAGTCAAGCGGGAACTGGAGGCCCTTCTGAAAGAG CAGGGCTTTGGCGGAGTCACAGATGCCATTGGAGCAGATCATCGGAGGTGA PF01180 DHO_dh component membrane component cell function dihydroorotate oxidase activity function catalytic activity function oxidoreductase activity, acting on the CH-CH group of donors function dihydroorotate dehydrogenase activity function oxidoreductase activity function oxidoreductase activity, acting on the CH-CH group of donors, oxygen as acceptor process pyrimidine base metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process pyrimidine base biosynthesis process nucleotide metabolism process 'de novo' pyrimidine base biosynthesis process pyrimidine nucleotide metabolism process pyrimidine ribonucleoside monophosphate biosynthesis process pyrimidine nucleotide biosynthesis process UMP biosynthesis process physiological process process pyrimidine nucleoside monophosphate biosynthesis process nucleobase metabolism process metabolism process cellular metabolism "
rdfs:label	"(2Z)-2-cyano-N-(2,2'-dichlorobiphenyl-4-yl)-3-hydroxybut-2-enamide"

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

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