Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07798"

Predicate	Value (sorted: none)
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 Sulfonamides Sulfonyls Polyamines Dialkylamines Organofluorides Alkyl Fluorides benzene sulfonyl sulfonic acid derivative sulfonamide secondary amine secondary aliphatic amine polyamine organonitrogen compound amine organofluoride organohalogen alkyl halide alkyl fluoride logP 1.02 ALOGPS logS -3.2 ALOGPS Water Solubility 2.03e-01 g/l ALOGPS logP 1.69 ChemAxon IUPAC Name (3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide ChemAxon Traditional IUPAC Name (3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide ChemAxon Molecular Weight 340.337 ChemAxon Monoisotopic Weight 340.086861276 ChemAxon SMILES [H][C@]1(CF)CC2=CC=C(C=C2CN1)S(=O)(=O)NCCC(F)(F)F ChemAxon Molecular Formula C13H16F4N2O2S ChemAxon InChI InChI=1S/C13H16F4N2O2S/c14-7-11-5-9-1-2-12(6-10(9)8-18-11)22(20,21)19-4-3-13(15,16)17/h1-2,6,11,18-19H,3-5,7-8H2/t11-/m1/s1 ChemAxon InChIKey InChIKey=BBUDQLKRZPRPFD-LLVKDONJSA-N ChemAxon Polar Surface Area (PSA) 58.2 ChemAxon Refractivity 73.84 ChemAxon Polarizability 29.7 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 9.69 ChemAxon pKa (strongest basic) 7.21 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11349402 PubChem Substance 99444269 ChemSpider 9524339 PDB FTS 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 "
rdfs:label	"(3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE"

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

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