Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07739"

Predicate	Value (sorted: default)
rdfs:label	"(3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE"
rdf:type	drugbank:drugs
drugbank:description	" experimental This compound belongs to the isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. Isoquinolines and Derivatives Organic Compounds Heterocyclic Compounds Isoquinolines and Derivatives Benzenesulfonamides Thiomorpholines 1,4-Thiazines Sulfonamides Sulfonyls Dialkylamines Polyamines Thioethers Alkyl Fluorides Organofluorides para-thiazine benzene 1,4-thiazinane sulfonyl sulfonamide sulfonic acid derivative secondary amine polyamine secondary aliphatic amine thioether organofluoride amine organohalogen alkyl halide alkyl fluoride organonitrogen compound logP 1.1 ALOGPS logS -3 ALOGPS Water Solubility 3.61e-01 g/l ALOGPS logP 1.25 ChemAxon IUPAC Name (3R)-3-(fluoromethyl)-7-(thiomorpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinoline ChemAxon Traditional IUPAC Name (3R)-3-(fluoromethyl)-7-(thiomorpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinoline ChemAxon Molecular Weight 330.441 ChemAxon Monoisotopic Weight 330.087197447 ChemAxon SMILES [H][C@]1(CF)CC2=CC=C(C=C2CN1)S(=O)(=O)N1CCSCC1 ChemAxon Molecular Formula C14H19FN2O2S2 ChemAxon InChI InChI=1S/C14H19FN2O2S2/c15-9-13-7-11-1-2-14(8-12(11)10-16-13)21(18,19)17-3-5-20-6-4-17/h1-2,8,13,16H,3-7,9-10H2/t13-/m1/s1 ChemAxon InChIKey InChIKey=SBUKSNPHYWXCDG-CYBMUJFWSA-N ChemAxon Polar Surface Area (PSA) 49.41 ChemAxon Refractivity 84.2 ChemAxon Polarizability 33.25 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 7.21 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11485425 PubChem Substance 99444210 ChemSpider 9660244 PDB F21 BE0000865 Phenylethanolamine N-methyltransferase 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 Phenylethanolamine N-methyltransferase Involved in methyltransferase activity Converts noradrenaline to adrenaline PNMT 17q21-q22 None 5.96 30855.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9160 GenAtlas PNMT GeneCards PNMT GenBank Gene Database J03727 GenBank Protein Database 190142 UniProtKB P11086 UniProt Accession PNMT_HUMAN EC 2.1.1.28 Noradrenaline N-methyltransferase PNMTase >Phenylethanolamine N-methyltransferase MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRC LAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGA FNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVS AFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVR EALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL >849 bp ATGAGCGGCGCAGACCGTAGCCCCAATGCGGGCGCAGCCCCTGACTCGGCCCCGGGCCAG GCGGCGGTGGCTTCGGCCTACCAGCGCTTCGAGCCGCGCGCCTACCTCCGCAACAACTAC GCGCCCCCTCGCGGGGACCTGTGCAACCCGAACGGCGTCGGGCCGTGGAAGCTGCGCTGC TTGGCGCAGACCTTCGCCACCGGTGAAGTGTCCGGACGCACCCTCATCGACATTGGTTCA GGCCCCACCGTGTACCAGCTGCTCAGTGCCTGCAGCCACTTTGAGGACATCACCATGACA GATTTCCTGGAGGTCAACCGCCAGGAGCTGGGGCGCTGGCTGCAGGAGGAGCCGGGGGCC TTCAACTGGAGCATGTACAGCCAACATGCCTGCCTCATTGAGGGCAAGGGGGAATGCTGG CAGGATAAGGAGCGCCAGCTGCGAGCCAGGGTGAAACGGGTCCTGCCCATCGACGTGCAC CAGCCCCAGCCCCTGGGTGCTGGGAGCCCAGCTCCCCTGCCTGCTGACGCCCTGGTCTCT GCCTTCTGCTTGGAGGCTGTGAGCCCAGATCTTGCCAGCTTTCAGCGGGCCCTGGACCAC ATCACCACGCTGCTGAGGCCTGGGGGGCACCTCCTCCTCATCGGGGCCCTGGAGGAGTCG TGGTACCTGGCTGGGGAGGCCAGGCTGACGGTGGTGCCAGTGTCTGAGGAGGAGGTGAGG GAGGCCCTGGTGCGTAGTGGCTACAAGGTCCGGGACCTCCGCACCTATATCATGCCTGCC CACCTTCAGACAGGCGTAGATGATGTCAAGGGCGTCTTCTTCGCCTGGGCTCAGAAGGTT GGGCTGTGA PF01234 NNMT_PNMT_TEMT function transferase activity, transferring one-carbon groups function methyltransferase activity function catalytic activity function transferase activity "

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

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