Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04617"

Predicate	Value (sorted: none)
rdf:type	drugbank:drugs
drugbank:description	" experimental This compound belongs to the acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocyle which consists of two benzene rings joined by a pyridine ring. Acridines Organic Compounds Heterocyclic Compounds Quinolines and Derivatives Benzoquinolines Aminoquinolines and Derivatives Aminopyridines and Derivatives Pyridinium Derivatives Benzene and Substituted Derivatives Polyamines Secondary Amines aminoquinoline aminopyridine pyridinium benzene pyridine polyamine secondary amine amine organonitrogen compound logP 1.14 ALOGPS logS -8.3 ALOGPS Water Solubility 1.95e-06 g/l ALOGPS logP 4.49 ChemAxon IUPAC Name 9-[(8-azaniumyloctyl)amino]-1,2,3,4-tetrahydroacridin-10-ium ChemAxon Traditional IUPAC Name 9-[(8-aminiooctyl)amino]-1,2,3,4-tetrahydroacridin-10-ium ChemAxon Molecular Weight 327.5068 ChemAxon Monoisotopic Weight 327.267448071 ChemAxon SMILES [NH3+]CCCCCCCCNC1=C2CCCCC2=[NH+]C2=CC=CC=C12 ChemAxon Molecular Formula C21H33N3 ChemAxon InChI InChI=1S/C21H31N3/c22-15-9-3-1-2-4-10-16-23-21-17-11-5-7-13-19(17)24-20-14-8-6-12-18(20)21/h5,7,11,13H,1-4,6,8-10,12,14-16,22H2,(H,23,24)/p+2 ChemAxon InChIKey InChIKey=LFBAUYQQFKFFCF-UHFFFAOYSA-P ChemAxon Polar Surface Area (PSA) 53.81 ChemAxon Refractivity 116.15 ChemAxon Polarizability 41.7 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 1 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest basic) 10.23 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 5287586 PubChem Substance 46506316 ChemSpider 4449919 PDB A8N BE0000426 Acetylcholinesterase 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 Acetylcholinesterase Lipid transport and metabolism Rapidly hydrolyzes choline released into the synapse ACHE 7q22 Cytoplasmic None 6.24 67797.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:108 GenAtlas ACHE GeneCards ACHE GenBank Gene Database M55040 GenBank Protein Database 177975 UniProtKB P22303 UniProt Accession ACES_HUMAN Acetylcholinesterase precursor AChE EC 3.1.1.7 >Acetylcholinesterase precursor MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPV SAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPN RELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSM NYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASV GMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTEL VACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVG VVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPE DPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGY EIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQ YVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKN QFDHYSKQDRCSDL >1845 bp ATGAGGCCCCCGCAGTGTCTGCTGCACACGCCTTCCCTGGCTTCCCCACTCCTTCTCCTC CTCCTCTGGCTCCTGGGTGGAGGAGTGGGGGCTGAGGGCCGGGAGGATGCAGAGCTGCTG GTGACGGTGCGTGGGGGCCGGCTGCGGGGCATTCGCCTGAAGACCCCCGGGGGCCCTGTC TCTGCTTTCCTGGGCATCCCCTTTGCGGAGCCACCCATGGGACCCCGTCGCTTTCTGCCA CCGGAGCCCAAGCAGCCTTGGTCAGGGGTGGTAGACGCTACAACCTTCCAGAGTGTCTGC TACCAATATGTGGACACCCTATACCCAGGTTTTGAGGGCACCGAGATGTGGAACCCCAAC CGTGAGCTGAGCGAGGACTGCCTGTACCTCAACGTGTGGACACCATACCCCCGGCCTACA TCCCCCACCCCTGTCCTCGTCTGGATCTATGGGGGTGGCTTCTACAGTGGGGCCTCCTCC TTGGACGTGTACGATGGCCGCTTCTTGGTACAGGCCGAGAGGACTGTGCTGGTGTCCATG AACTACCGGGTGGGAGCCTTTGGCTTCCTGGCCCTGCCGGGGAGCCGAGAGGCCCCGGGC AATGTGGGTCTCCTGGATCAGAGGCTGGCCCTGCAGTGGGTGCAGGAGAACGTGGCAGCC TTCGGGGGTGACCCGACATCAGTGACGCTGTTTGGGGAGAGCGCGGGAGCCGCCTCGGTG GGCATGCACCTGCTGTCCCCGCCCAGCCGGGGCCTGTTCCACAGGGCCGTGCTGCAGAGC GGTGCCCCCAATGGACCCTGGGCCACGGTGGGCATGGGAGAGGCCCGTCGCAGGGCCACG CAGCTGGCCCACCTTGTGGGCTGTCCTCCAGGCGGCACTGGTGGGAATGACACAGAGCTG GTAGCCTGCCTTCGGACACGACCAGCGCAGGTCCTGGTGAACCACGAATGGCACGTGCTG CCTCAAGAAAGCGTCTTCCGGTTCTCCTTCGTGCCTGTGGTAGATGGAGACTTCCTCAGT GACACCCCAGAGGCCCTCATCAACGCGGGAGACTTCCACGGCCTGCAGGTGCTGGTGGGT GTGGTGAAGGATGAGGGCTCGTATTTTCTGGTTTACGGGGCCCCAGGCTTCAGCAAAGAC AACGAGTCTCTCATCAGCCGGGCCGAGTTCCTGGCCGGGGTGCGGGTCGGGGTTCCCCAG GTAAGTGACCTGGCAGCCGAGGCTGTGGTCCTGCATTACACAGACTGGCTGCATCCCGAG GACCCGGCACGCCTGAGGGAGGCCCTGAGCGATGTGGTGGGCGACCACAATGTCGTGTGC CCCGTGGCCCAGCTGGCTGGGCGACTGGCTGCCCAGGGTGCCCGGGTCTACGCCTACGTC TTTGAACACCGTGCTTCCACGCTCTCCTGGCCCCTGTGGATGGGGGTGCCCCACGGCTAC GAGATCGAGTTCATCTTTGGGATCCCCCTGGACCCCTCTCGAAACTACACGGCAGAGGAG AAAATCTTCGCCCAGCGACTGATGCGATACTGGGCCAACTTTGCCCGCACAGGGGATCCC AATGAGCCCCGAGACCCCAAGGCCCCACAATGGCCCCCGTACACGGCGGGGGCTCAGCAG TACGTTAGTCTGGACCTGCGGCCGCTGGAGGTGCGGCGGGGGCTGCGCGCCCAGGCCTGC GCCTTCTGGAACCGCTTCCTCCCCAAATTGCTCAGCGCCACCGACACGCTCGACGAGGCG GAGCGCCAGTGGAAGGCCGAGTTCCACCGCTGGAGCTCCTACATGGTGCACTGGAAGAAC CAGTTCGACCACTACAGCAAGCAGGATCGCTGCTCAGACCTGTGA PF00135 COesterase function hydrolase activity, acting on ester bonds function carboxylic ester hydrolase activity function cholinesterase activity function catalytic activity function hydrolase activity "
rdfs:label	"(9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM"

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

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