Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03701"

Predicate	Value (sorted: none)
rdf:type	drugbank:drugs
owl:sameAs	drug:Vanoxerine
owl:sameAs	drug:EXPT03312
owl:sameAs	drug:DBMET00397
drugbank:drugCategory	drugcategory:Dopamine Uptake Inhibitors
rdfs:label	"Vanoxerine"
owl:sameAs	drug:BE0002638
drugbank:description	" experimental This compound belongs to the nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. Nitrobenzenes Organic Compounds Benzenoids Benzene and Substituted Derivatives Nitrobenzenes Phenylhydrazines Hydrazones Nitronic Acids Nitro Compounds Polyamines Organic Oxoazanium Compounds Imines Organochlorides Alkyl Chlorides phenylhydrazine hydrazone nitro compound nitronic acid polyamine organic oxoazanium organochloride amine organohalogen imine organonitrogen compound alkyl halide alkyl chloride Acetophenone, 2-chloro-, 2,4-(dinitrophenyl)hydrazone Ethanone, 2-chloro-1-phenyl-, (2,4-dinitrophenyl)hydrazone Dopamine Uptake Inhibitors Appetite Depressants logP 4.49 ALOGPS logS -5.2 ALOGPS Water Solubility 2.19e-03 g/l ALOGPS logP 4.71 ChemAxon IUPAC Name (Z)-1-(2-chloro-1-phenylethylidene)-2-(2,4-dinitrophenyl)hydrazine ChemAxon Traditional IUPAC Name vanoxerine ChemAxon Molecular Weight 334.715 ChemAxon Monoisotopic Weight 334.046882567 ChemAxon SMILES [O-][N+](=O)C1=CC(=C(N\N=C(/CCl)C2=CC=CC=C2)C=C1)[N+]([O-])=O ChemAxon Molecular Formula C14H11ClN4O4 ChemAxon InChI InChI=1S/C14H11ClN4O4/c15-9-13(10-4-2-1-3-5-10)17-16-12-7-6-11(18(20)21)8-14(12)19(22)23/h1-8,16H,9H2/b17-13+ ChemAxon InChIKey InChIKey=HNLCJXKVYWWDTN-GHRIWEEISA-N ChemAxon Polar Surface Area (PSA) 116.03 ChemAxon Refractivity 87.6 ChemAxon Polarizability 31.01 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 12 ChemAxon pKa (strongest basic) 2.98 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5361022 PubChem Substance 46504818 1 DB03701 Vanoxerine DBMET00397 GBR-12935 BE0002638 Cytochrome P450 3A4 P08684 BE0002638 Cytochrome P450 3A4 Human substrate # Cherstniakova SA, Bi D, Fuller DR, Mojsiak JZ, Collins JM, Cantilena LR: Metabolism of vanoxerine, 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine, by human cytochrome P450 enzymes. Drug Metab Dispos. 2001 Sep;29(9):1216-20. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/11502731 unknown Cytochrome P450 3A4 Involved in monooxygenase activity Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4- hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. The enzyme also hydroxylates etoposide CYP3A4 7q21.1 Endoplasmic reticulum 2-22 8.25 57344.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2637 GenAtlas CYP3A4 GenBank Gene Database M18907 UniProtKB P08684 UniProt Accession CP3A4_HUMAN CYPIIIA4 EC 1.14.13.67 EC 1.14.13.97 NF-25 Nifedipine oxidase P450-PCN1 Quinine 3-monooxygenase Taurochenodeoxycholate 6-alpha- hydroxylase >Cytochrome P450 3A4 MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMF DMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISI AEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYS MDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICV FPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSI IFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVV NETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFS KKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLG GLLQPEKPVVLKVESRDGTVSGA >1512 bp ATGGCTCTCATCCCAGACTTGGCCATGGAAACCTGGCTTCTCCTGGCTGTCAGCCTGGTG CTCCTCTATCTATATGGAACCCATTCACATGGACTTTTTAAGAAGCTTGGAATTCCAGGG CCCACACCTCTGCCTTTTTTGGGAAATATTTTGTCCTACCATAAGGGCTTTTGTATGTTT GACATGGAATGTCATAAAAAGTATGGAAAAGTGTGGGGCTTTTATGATGGTCAACAGCCT GTGCTGGCTATCACAGATCCTGACATGATCAAAACAGTGCTAGTGAAAGAATGTTATTCT GTCTTCACAAACCGGAGGCCTTTTGGTCCAGTGGGATTTATGAAAAGTGCCATCTCTATA GCTGAGGATGAAGAATGGAAGAGATTACGATCATTGCTGTCTCCAACCTTCACCAGTGGA AAACTCAAGGAGATGGTCCCTATCATTGCCCAGTATGGAGATGTGTTGGTGAGAAATCTG AGGCGGGAAGCAGAGACAGGCAAGCCTGTCACCTTGAAAGACGTCTTTGGGGCCTACAGC ATGGATGTGATCACTAGCACATCATTTGGAGTGAACATCGACTCTCTCAACAATCCACAA GACCCCTTTGTGGAAAACACCAAGAAGCTTTTAAGATTTGATTTTTTGGATCCATTCTTT CTCTCAATAACAGTCTTTCCATTCCTCATCCCAATTCTTGAAGTATTAAATATCTGTGTG TTTCCAAGAGAAGTTACAAATTTTTTAAGAAAATCTGTAAAAAGGATGAAAGAAAGTCGC CTCGAAGATACACAAAAGCACCGAGTGGATTTCCTTCAGCTGATGATTGACTCTCAGAAT TCAAAAGAAACTGAGTCCCACAAAGCTCTGTCCGATCTGGAGCTCGTGGCCCAATCAATT ATCTTTATTTTTGCTGGCTATGAAACCACGAGCAGTGTTCTCTCCTTCATTATGTATGAA CTGGCCACTCACCCTGATGTCCAGCAGAAACTGCAGGAGGAAATTGATGCAGTTTTACCC AATAAGGCACCACCCACCTATGATACTGTGCTACAGATGGAGTATCTTGACATGGTGGTG AATGAAACGCTCAGATTATTCCCAATTGCTATGAGACTTGAGAGGGTCTGCAAAAAAGAT GTTGAGATCAATGGGATGTTCATTCCCAAAGGGGTGGTGGTGATGATTCCAAGCTATGCT CTTCACCGTGACCCAAAGTACTGGACAGAGCCTGAGAAGTTCCTCCCTGAAAGATTCAGC AAGAAGAACAAGGACAACATAGATCCTTACATATACACACCCTTTGGAAGTGGACCCAGA AACTGCATTGGCATGAGGTTTGCTCTCATGAACATGAAACTTGCTCTAATCAGAGTCCTT CAGAACTTCTCCTTCAAACCTTGTAAAGAAACACAGATCCCCCTGAAATTAAGCTTAGGA GGACTTCTTCAACCAGAAAAACCCGTTGTTCTAAAGGTTGAGTCAAGGGATGGCACCGTA AGTGGAGCCTGA PF00067 p450 function ion binding function cation binding function transition metal ion binding function iron ion binding function binding function tetrapyrrole binding function catalytic activity function heme binding function monooxygenase activity function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen function oxidoreductase activity process generation of precursor metabolites and energy process electron transport process physiological process process metabolism process cellular metabolism unknown unknown "
drugbank:drugCategory	drugcategory:Appetite Depressants

All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines2/drugbank_small.nt

The resource appears as object in one triple:

{ drug:DB03701, owl:sameAs, drug:DB03701 }

Context graph