Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02177"

Predicate	Value (sorted: default)
rdfs:label	"1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine"
rdf:type	ns1:drugs
ns1:description	" experimental This compound belongs to the pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring. Pyridinylpiperazines Organic Compounds Heterocyclic Compounds Piperazines Pyridinylpiperazines Phenylpyridines Phenol Ethers Alkyl Aryl Ethers Aminopyridines and Derivatives Diazinanes Tertiary Carboxylic Acid Amides Tertiary Amines Enolates Carboxylic Acids Polyamines Thioethers phenol ether aminopyridine alkyl aryl ether 1,4-diazinane pyridine benzene tertiary carboxylic acid amide carboxamide group tertiary amine thioether enolate polyamine ether carboxylic acid derivative carboxylic acid organonitrogen compound amine logP 2.94 ALOGPS logS -4.4 ALOGPS Water Solubility 1.77e-02 g/l ALOGPS IUPAC Name {5-[2-(4-acetylpiperazin-1-yl)pyridin-4-yl]-2-[(2-ethoxyphenyl)sulfanyl]phenyl}(hydroxy)nitroso ChemAxon Traditional IUPAC Name 5-[2-(4-acetylpiperazin-1-yl)pyridin-4-yl]-2-[(2-ethoxyphenyl)sulfanyl]phenyl(hydroxy)nitroso ChemAxon Molecular Weight 479.571 ChemAxon Monoisotopic Weight 479.175301062 ChemAxon SMILES CCOC1=CC=CC=C1SC1=CC=C(C=C1[N](O)=O)C1=CC=NC(=C1)N1CCN(CC1)C(C)=O ChemAxon Molecular Formula C25H27N4O4S ChemAxon InChI InChI=1S/C25H27N4O4S/c1-3-33-22-6-4-5-7-24(22)34-23-9-8-19(16-21(23)29(31)32)20-10-11-26-25(17-20)28-14-12-27(13-15-28)18(2)30/h4-11,16-17H,3,12-15H2,1-2H3,(H,31,32) ChemAxon InChIKey InChIKey=DMYWMMGDMOATRV-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 102.18 ChemAxon Refractivity 135.44 ChemAxon Polarizability 51.66 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 0 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest acidic) 14.08 ChemAxon pKa (strongest basic) 6.31 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon MDDR-Like Rule true ChemAxon PubChem Substance 46504944 PDB L08 BE0000516 Integrin alpha-L Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Integrin alpha-L Involved in cell adhesion and protein binding Integrin alpha-L/beta-2 is a receptor for ICAM1, ICAM2, ICAM3 and ICAM4. It is involved in a variety of immune phenomena including leukocyte-endothelial cell interaction, cytotoxic T-cell mediated killing, and antibody dependent killing by granulocytes and monocytes ITGAL 16p11.2 Membrane; single-pass type I membrane protein 1091-1111 5.35 128771.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6148 GenAtlas ITGAL GeneCards ITGAL GenBank Gene Database Y00796 GenBank Protein Database 31422 UniProtKB P20701 UniProt Accession ITAL_HUMAN CD11a antigen Integrin alpha-L precursor Leukocyte adhesion glycoprotein LFA-1 alpha chain Leukocyte function-associated molecule 1 alpha chain LFA-1A >Integrin alpha-L precursor MKDSCITVMAMALLSGFFFFAPASSYNLDVRGARSFSPPRAGRHFGYRVLQVGNGVIVGA PGEGNSTGSLYQCQSGTGHCLPVTLRGSNYTSKYLGMTLATDPTDGSILACDPGLSRTCD QNTYLSGLCYLFRQNLQGPMLQGRPGFQECIKGNVDLVFLFDGSMSLQPDEFQKILDFMK DVMKKLSNTSYQFAAVQFSTSYKTEFDFSDYVKRKDPDALLKHVKHMLLLTNTFGAINYV ATEVFREELGARPDATKVLIIITDGEATDSGNIDAAKDIIRYIIGIGKHFQTKESQETLH KFASKPASEFVKILDTFEKLKDLFTELQKKIYVIEGTSKQDLTSFNMELSSSGISADLSR GHAVVGAVGAKDWAGGFLDLKADLQDDTFIGNEPLTPEVRAGYLGYTVTWLPSRQKTSLL ASGAPRYQHMGRVLLFQEPQGGGHWSQVQTIHGTQIGSYFGGELCGVDVDQDGETELLLI GAPLFYGEQRGGRVFIYQRRQLGFEEVSELQGDPGYPLGRFGEAITALTDINGDGLVDVA VGAPLEEQGAVYIFNGRHGGLSPQPSQRIEGTQVLSGIQWFGRSIHGVKDLEGDGLADVA VGAESQMIVLSSRPVVDMVTLMSFSPAEIPVHEVECSYSTSNKMKEGVNITICFQIKSLI PQFQGRLVANLTYTLQLDGHRTRRRGLFPGGRHELRRNIAVTTSMSCTDFSFHFPVCVQD LISPINVSLNFSLWEEEGTPRDQRAQGKDIPPILRPSLHSETWEIPFEKNCGEDKKCEAN LRVSFSPARSRALRLTAFASLSVELSLSNLEEDAYWVQLDLHFPPGLSFRKVEMLKPHSQ IPVSCEELPEESRLLSRALSCNVSSPIFKAGHSVALQMMFNTLVNSSWGDSVELHANVTC NNEDSDLLEDNSATTIIPILYPINILIQDQEDSTLYVSFTPKGPKIHQVKHMYQVRIQPS IHDHNIPTLEAVVGVPQPPSEGPITHQWSVQMEPPVPCHYEDLERLPDAAEPCLPGALFR CPVVFRQEILVQVIGTLELVGEIEASSMFSLCSSLSISFNSSKHFHLYGSNASLAQVVMK VDVVYEKQMLYLYVLSGIGGLLLLLLIFIVLYKVGFFKRNLKEKMEAGRGVPNGIPAEDS EQLASGQEAGDPGCLKPLHEKDSESGGGKD >3513 bp ATGAAGGATTCCTGCATCACTGTGATGGCCATGGCGCTGCTGTCTGGGTTCTTTTTCTTC GCGCCGGCCTCGAGCTACAACCTGGACGTGCGGGGCGCGCGGAGCTTCTCCCCACCGCGC GCCGGGAGGCACTTTGGATACCGCGTCCTGCAGGTCGGAAACGGGGTCATCGTGGGAGCT CCAGGGGAGGGGAACAGCACAGGAAGCCTCTATCAGTGCCAGTCGGGCACAGGACACTGC CTGCCAGTCACCCTGAGAGGTTCCAACTATACCTCCAAGTACTTGGGAATGACCTTGGCA ACAGACCCCACAGATGGAAGCATTTTGGCCTGTGACCCTGGGCTGTCTCGAACGTGTGAC CAGAACACCTATCTGAGTGGCCTGTGTTACCTCTTCCGCCAGAATCTGCAGGGTCCCATG CTGCAGGGGCGCCCTGGTTTTCAGGAATGTATCAAGGGCAACGTAGACCTGGTATTTCTG TTTGATGGTTCGATGAGCTTGCAGCCAGATGAATTTCAGAAAATTCTGGACTTCATGAAG GATGTGATGAAGAAACTCAGCAACACTTCGTACCAGTTTGCTGCTGTTCAGTTTTCCACA AGCTACAAAACAGAATTTGATTTCTCAGATTATGTTAAATGGAAGGACCCTGATGCTCTG CTGAAGCATGTAAAGCACATGTTGCTGTTGACCAATACCTTTGGTGCCATCAATTATGTC GCGACAGAGGTGTTCCGGGAGGAGCTGGGGGCCCGGCCAGATGCCACCAAAGTGCTTATC ATCATCACGGATGGGGAGGCCACTGACAGTGGCAACATCGATGCGGCCAAAGACATCATC CGCTACATCATCGGGATTGGAAAGCATTTTCAGACCAAGGAGAGTCAGGAGACCCTCCAC AAATTTGCATCAAAACCCGCGAGCGAGTTTGTGAAAATTCTGGACACATTTGAGAAGCTG AAAGATCTATTCACTGAGCTGCAGAAGAAGATCTATGTCATTGAGGGCACAAGCAAACAG GACCTGACTTCCTTCAACATGGAGCTGTCCTCCAGCGGCATCAGTGCTGACCTCAGCAGG GGCCATGCAGTCGTGGGGGCAGTAGGAGCCAAGGACTGGGCTGGGGGCTTTCTTGACCTG AAGGCAGACCTGCAGGATGACACATTTATTGGGAATGAACCATTGACACCAGAAGTGAGA GCAGGCTATTTGGGTTACACCGTGACCTGGCTGCCCTCCCGGCAAAAGACTTCGTTGCTG GCCTCGGGAGCCCCTCGATACCAGCACATGGGCCGAGTGCTGCTGTTCCAAGAGCCACAG GGCGGAGGACACTGGAGCCAGGTCCAGACAATCCATGGGACCCAGATTGGCTCTTATTTC GGTGGGGAGCTGTGTGGCGTCGACGTGGACCAAGATGGGGAGACAGAGCTGCTGCTGATT GGTGCCCCACTGTTCTATGGGGAGCAGAGAGGAGGCCGGGTGTTTATCTACCAGAGAAGA CAGTTGGGGTTTGAAGAAGTCTCAGAGCTGCAGGGGGACCCCGGCTACCCACTCGGGCGG TTTGGAGAAGCCATCACTGCTCTGACAGACATCAACGGCGATGGGCTGGTAGACGTGGCT GTGGGGGCCCCTCTGGAGGAGCAGGGGGCTGTGTACATCTTCAATGGGAGGCACGGGGGG CTTAGTCCCCAGCCAAGTCAGCGGATAGAAGGGACCCAAGTGCTCTCAGGAATTCAGTGG TTTGGACGCTCCATCCATGGGGTGAAGGACCTTGAAGGGGATGGCTTGGCAGATGTGGCT GTGGGGGCTGAGAGCCAGATGATCGTGCTGAGCTCCCGGCCCGTGGTGGATATGGTCACC CTGATGTCCTTCTCTCCAGCTGAGATCCCAGTGCATGAAGTGGAGTGCTCCTATTCAACC AGTAACAAGATGAAAGAAGGAGTTAATATCACAATCTGTTTCCAGATCAAGTCTCTCTAC CCCCAGTTCCAAGGCCGCCTGGTTGCCAATCTCACTTACACTCTGCAGCTGGATGGCCAC CGGACCAGAAGACGGGGGTTGTTCCCAGGAGGGAGACATGAACTCAGAAGGAATATAGCT GTCACCACCAGCATGTCATGCACTGACTTCTCATTTCATTTCCCGGTATGTGTTCAAGAC CTCATCTCCCCCATCAATGTTTCCCTGAATTTCTCTCTTTGGGAGGAGGAAGGGACACCG AGGGACCAAAGGGCGCAGGGCAAGGACATACCGCCCATCCTGAGACCCTCCCTGCACTCG GAAACCTGGGAGATCCCTTTTGAGAAGAACTGTGGGGAGGACAAGAAGTGTGAGGCAAAC TTGAGAGTGTCCTTCTCTCCTGCAAGATCCAGAGCCCTGCGTCTAACTGCTTTTGCCAGC CTCTCTGTGGAGCTGAGCCTGAGTAACTTGGAAGAAGATGCTTACTGGGTCCAGCTGGAC CTGCACTTCCCCCCGGGACTCTCCTTCCGCAAGGTGGAGATGCTGAAGCCCCATAGCCAG ATACCTGTGAGCTGCGAGGAGCTTCCTGAAGAGTCCAGGCTTCTGTCCAGGGCATTATCT TGCAATGTGAGCTCTCCCATCTTCAAAGCAGGCCACTCGGTTGCTCTGCAGATGATGTTT AATACACTGGTAAACAGCTCCTGGGGGGACTCGGTTGAATTGCACGCCAATGTGACCTGT AACAATGAGGACTCAGACCTCCTGGAGGACAACTCAGCCACTACCATCATCCCCATCCTG TACCCCATCAACATCCTCATCCAGGACCAAGAAGACTCCACACTCTATGTCAGTTTCACC CCCAAAGGCCCCAAGATCCACCAAGTCAAGCACATGTACCAGGTGAGGATCCAGCCTTCC ATCCACGACCACAACATACCCACCCTGGAGGCTGTGGTTGGGGTGCCACAGCCTCCCAGC GAGGGGCCCATCACACACCAGTGGAGCGTGCAGATGGAGCCTCCCGTGCCCTGCCACTAT GAGGATCTGGAGAGGCTCCCGGATGCAGCTGAGCCTTGTCTCCCCGGAGCCCTGTTCCGC TGCCCTGTTGTCTTCAGGCAGGAGATCCTCGTCCAAGTGATCGGGACTCTGGAGCTGGTG GGAGAGATCGAGGCCTCTTCCATGTTCAGCCTCTGCAGCTCCCTCTCCATCTCCTTCAAC AGCAGCAAGCATTTCCACCTCTATGGCAGCAACGCCTCCCTGGCCCAGGTTGTCATGAAG GTTGACGTGGTGTATGAGAAGCAGATGCTCTACCTCTACGTGCTGAGCGGCATCGGGGGG CTGCTGCTGCTGCTGCTCATTTTCATAGTGCTGTACAAGGTTGGTTTCTTCAAACGGAAC CTGAAGGAGAAGATGGAGGCTGGCAGAGGTGTCCCGAATGGAATCCCTGCAGAAGACTCT GAGCAGCTGGCATCTGGGCAAGAGGCTGGGGATCCCGGCTGCCTGAAGCCCCTCCATGAG AAGGACTCTGAGAGTGGTGGTGGCAAGGACTGA PF01839 FG-GAP PF00357 Integrin_alpha PF08441 Integrin_alpha2 PF00092 VWA component integrin complex component protein complex component receptor complex process cellular process process cell adhesion process cell-substrate adhesion process cell-matrix adhesion "
owl:sameAs	?:EXPT01986

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

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