Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07596"

Predicate	Value (sorted: default)
rdfs:label	"(17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate"
rdf:type	ns1:drugs
ns1:description	" experimental This compound belongs to the steroids and steroid derivatives. These are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often anÂ alkyl groupÂ at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred. Steroids and Steroid Derivatives Organic Compounds Lipids Steroids and Steroid Derivatives Phenanthrenes and Derivatives Tetralins Anisoles Alkyl Aryl Ethers Organic Sulfites Sulfuric Acid Amide Esters Nitriles Polyamines phenanthrene tetralin anisole phenol ether alkyl aryl ether benzene sulfuric acid amide ester sulfuric acid derivative organic sulfite polyamine nitrile ether carbonitrile organonitrogen compound logP 3.9 ALOGPS logS -4.8 ALOGPS Water Solubility 6.59e-03 g/l ALOGPS logP 3.24 ChemAxon IUPAC Name (1S,10S,11S,14R,15R)-14-(cyanomethyl)-4-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl sulfamate ChemAxon Traditional IUPAC Name (1S,10S,11S,14R,15R)-14-(cyanomethyl)-4-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl sulfamate ChemAxon Molecular Weight 404.523 ChemAxon Monoisotopic Weight 404.176978084 ChemAxon SMILES [H][C@]1(CC#N)CC[C@@]2([H])[C@]3([H])CCC4=CC(OS(N)(=O)=O)=C(OC)C=C4[C@@]3([H])CC[C@]12C ChemAxon Molecular Formula C21H28N2O4S ChemAxon InChI InChI=1S/C21H28N2O4S/c1-21-9-7-15-16(18(21)6-4-14(21)8-10-22)5-3-13-11-20(27-28(23,24)25)19(26-2)12-17(13)15/h11-12,14-16,18H,3-9H2,1-2H3,(H2,23,24,25)/t14-,15+,16-,18+,21-/m1/s1 ChemAxon InChIKey InChIKey=NTSPHKOMJMBWOU-NNKXXINSSA-N ChemAxon Polar Surface Area (PSA) 102.41 ChemAxon Refractivity 106.17 ChemAxon Polarizability 44.39 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 10.5 ChemAxon pKa (strongest basic) -4.9 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11188898 PubChem Substance 99444067 ChemSpider 9363982 PDB CTF BE0000322 Carbonic anhydrase 2 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 Carbonic anhydrase 2 Inorganic ion transport and metabolism Reversible hydration of carbon dioxide CA2 8q22 Cytoplasm None 7.47 29115.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1373 GenAtlas CA2 GeneCards CA2 GenBank Gene Database M77181 GenBank Protein Database 179780 UniProtKB P00918 UniProt Accession CAH2_HUMAN CA-II Carbonate dehydratase II Carbonic anhydrase C Carbonic anhydrase II EC 4.2.1.1 >Carbonic anhydrase 2 SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILN NGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLV HWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPR GLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMV DNWRPAQPLKNRQIKASFK >783 bp ATGTCCCATCACTGGGGGTACGGCAAACACAACGGACCTGAGCACTGGCATAAGGACTTC CCCATTGCCAAGGGAGAGCGCCAGTCCCCTGTTGACATCGACACTCATACAGCCAAGTAT GACCCTTCCCTGAAGCCCCTGTCTGTTTCCTATGATCAAGCAACTTCCCTGAGGATCCTC AACAATGGTCATGCTTTCAACGTGGAGTTTGATGACTCTCAGGACAAAGCAGTGCTCAAG GGAGGACCCCTGGATGGCACTTACAGATTGATTCAGTTTCACTTTCACTGGGGTTCACTT GATGGACAAGGTTCAGAGCATACTGTGGATAAAAAGAAATATGCTGCAGAACTTCACTTG GTTCACTGGAACACCAAATATGGGGATTTTGGGAAAGCTGTGCAGCAACCTGATGGACTG GCCGTTCTAGGTATTTTTTTGAAGGTTGGCAGCGCTAAACCGGGCCTTCAGAAAGTTGTT GATGTGCTGGATTCCATTAAAACAAAGGGCAAGAGTGCTGACTTCACTAACTTCGATCCT CGTGGCCTCCTTCCTGAATCCTTGGATTACTGGACCTACCCAGGCTCACTGACCACCCCT CCTCTTCTGGAATGTGTGACCTGGATTGTGCTCAAGGAACCCATCAGCGTCAGCAGCGAG CAGGTGTTGAAATTCCGTAAACTTAACTTCAATGGGGAGGGTGAACCCGAAGAACTGATG GTGGACAACTGGCGCCCAGCTCAGCCACTGAAGAACAGGCAAATCAAAGCTTCCTTCAAA TAA PF00194 Carb_anhydrase function lyase activity function ion binding function cation binding function transition metal ion binding function zinc ion binding function carbon-oxygen lyase activity function binding function hydro-lyase activity function carbonate dehydratase activity function catalytic activity process physiological process process one-carbon compound metabolism process metabolism process cellular metabolism "

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

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