Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08458"

PredicateValue (sorted: default)
rdfs:label
"(4-BROMOPHENYL)[4-({(2E)-4-[CYCLOPROPYL(METHYL)AMINO]BUT-2-ENYL}OXY)PHENYL]METHANONE"
rdf:type
drugbank:description
" experimental This compound belongs to the benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Benzophenones Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzophenones Diphenylmethanes Acetophenones Phenol Ethers Benzoyl Derivatives Alkyl Aryl Ethers Bromobenzenes Aryl Bromides Tertiary Amines Ketones Polyamines Enolates Organobromides acetophenone benzoyl phenol ether alkyl aryl ether bromobenzene aryl bromide aryl halide ketone tertiary amine ether enolate polyamine organohalogen amine organobromide carbonyl group organonitrogen compound logP 5.38 ALOGPS logS -5.7 ALOGPS Water Solubility 8.96e-04 g/l ALOGPS logP 5.06 ChemAxon IUPAC Name N-[(2E)-4-{4-[(4-bromophenyl)carbonyl]phenoxy}but-2-en-1-yl]-N-methylcyclopropanamine ChemAxon Traditional IUPAC Name N-[(2E)-4-{4-[(4-bromophenyl)carbonyl]phenoxy}but-2-en-1-yl]-N-methylcyclopropanamine ChemAxon Molecular Weight 400.309 ChemAxon Monoisotopic Weight 399.0833916 ChemAxon SMILES CN(C\C=C\COC1=CC=C(C=C1)C(=O)C1=CC=C(Br)C=C1)C1CC1 ChemAxon Molecular Formula C21H22BrNO2 ChemAxon InChI InChI=1S/C21H22BrNO2/c1-23(19-10-11-19)14-2-3-15-25-20-12-6-17(7-13-20)21(24)16-4-8-18(22)9-5-16/h2-9,12-13,19H,10-11,14-15H2,1H3/b3-2+ ChemAxon InChIKey InChIKey=JAZMZJDLZUDIDG-NSCUHMNNSA-N ChemAxon Polar Surface Area (PSA) 29.54 ChemAxon Refractivity 106.27 ChemAxon Polarizability 41.08 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) 8.98 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 445987 PubChem Substance 99444929 ChemSpider 393463 PDB R88 BE0001553 Squalene--hopene cyclase Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC 27009 / DSM 446 / 104-1A) # 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 Squalene--hopene cyclase Lipid transport and metabolism Catalyzes the cyclization of squalene into hopene shc Cell membrane; peripheral membrane protein None 5.17 71571.0 Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC 27009 / DSM 446 / 104-1A) GenBank Gene Database M73834 GenBank Protein Database 987617 UniProtKB P33247 UniProt Accession SQHC_ALIAD EC 5.4.99.17 >Squalene--hopene cyclase MAEQLVEAPAYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDR MEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEPMQKALRFIQSQ GGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIV MSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAA EIRALDWLLERQAGDGSWGGIQPPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYG GWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKP GGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAY DVDNTSDLPNHIPFCDFGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQK PDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSY EDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTG FPGDFYLGYTMYRHVFPTLALGRYKQAIERR >1896 bp ATGGCTGAGCAGTTGGTGGAAGCGCCGGCCTACGCGCGGACGCTGGATCGCGCGGTGGAG TATCTCCTCTCCTGCCAAAAGGACGAAGGCTACTGGTGGGGGCCGCTTCTGAGCAACGTC ACGATGGAAGCGGAGTACGTCCTCTTGTGCCACATTCTCGATCGCGTCGATCGGGATCGC ATGGAGAAGATCCGGCGGTACCTGTTGCACGAGCAGCGCGAGGACGGCACGTGGGCCCTG TACCCGGGTGGGCCGCCGGACCTCGACACGACCATCGAGGCGTACGTCGCGCTCAAGTAT ATCGGCATGTCGCGCGACGAGGAGCCGATGCAGAAGGCGCTCCGGTTCATTCAGAGCCAG GGCGGGATCGAGTCGTCGCGCGTGTTCACGCGGATGTGGCTGGCGCTGGTGGGAGAATAT CCGTGGGAGAAGGTGCCCATGGTCCCGCCGGAGATCATGTTCCTCGGCAAGCGCATGCCG CTCAACATCTACGAGTTTGGCTCGTGGGCTCGGGCGACCGTCGTGGCGCTCTCGATTGTG ATGAGCCGCCAGCCGGTGTTCCCGCTGCCCGAGCGGGCGCGCGTGCCCGAGCTGTACGAG ACCGACGTGCCTCCGCGCCGGCGCGGCGCCAAGGGAGGGGGTGGGTGGATCTTCGACGCG CTCGACCGGGCGCTGCACGGGTATCAGAAGCTGTCGGTGCACCCGTTCCGCCGCGCGGCC GAGATCCGCGCCTTGGACTGGTTGCTCGAGCGCCAGGCCGGAGACGGCAGCTGGGGCGGG ATTCAGCCGCCTTGGTTTTACGCGCTCATCGCGCTCAAGATTCTCGACATGACGCAGCAT CCGGCGTTCATCAAGGGCTGGGAAGGTCTAGAGCTGTACGGCGTGGAGCTGGATTACGGA GGATGGATGTTTCAGGCTTCCATCTCGCCGGTGTGGGACACGGGCCTCGCCGTGCTCGCG CTGCGCGCTGCGGGGCTTCCGGCCGATCACGACCGCTTGGTCAAGGCGGGCGAGTGGCTG TTGGACCGGCAGATCACGGTTCCGGGCGACTGGGCGGTGAAGCGCCCGAACCTCAAGCCG GGCGGGTTCGCGTTCCAGTTCGACAACGTGTACTACCCGGACGTGGACGACACGGCCGTC GTGGTGTGGGCGCTCAACACCCTGCGCTTGCCGGACGAGCGCCGCAGGCGGGACGCCATG ACGAAGGGATTCCGCTGGATTGTCGGCATGCAGAGCTCGAACGGCGGTTGGGGCGCCTAC GACGTCGACAACACGAGCGATCTCCCGAACCACATCCCGTTCTGCGACTTCGGCGAAGTG ACCGATCCGCCGTCAGAGGACGTCACCGCCCACGTGCTCGAGTGTTTCGGCAGCTTCGGG TACGATGACGCCTGGAAGGTCATCCGGCGCGCGGTGGAATATCTCAAGCGGGAGCAGAAG CCGGACGGCAGCTGGTTCGGTCGTTGGGGCGTCAATTACCTCTACGGCACGGGCGCGGTG GTGTCGGCGCTGAAGGCGGTCGGGATCGACACGCGCGAGCCGTACATTCAAAAGGCGCTC GACTGGGTCGAGCAGCATCAGAACCCGGACGGCGGCTGGGGCGAGGACTGCCGCTCGTAC GAGGATCCGGCGTACGCGGGTAAGGGCGCGAGCACCCCGTCGCAGACGGCCTGGGCGCTG ATGGCGCTCATCGCGGGCGGCAGGGCGGAGTCCGAGGCCGCGCGCCGCGGCGTGCAATAC CTCGTGGAGACGCAGCGCCCGGACGGCGGCTGGGATGAGCCGTACTACACCGGCACGGCT TCCCCAGGGGATTTCTACCTCGGCTACACCATGTACCGCCACGTGTTTCCGACGCTCGCG CTCGGCCGCTACAAGCAAGCCATCGAGCGCAGGTGA PF00432 Prenyltrans function catalytic activity function lyase activity process physiological process process metabolism "

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

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