Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07784"

Predicate	Value (sorted: default)
rdfs:label	"[4-(4-ACETYLAMINO-PHENYL)-3,5-DIOXO-4-AZA-TRICYCLO[5.2.2.0 2,6]UNDEC-1-YLCARBAMOYLOXY]-ACETIC ACID"
rdf:type	drugbank:drugs
drugbank:description	" experimental This compound belongs to the phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Phenylpyrrolidines Organic Compounds Heterocyclic Compounds Pyrrolidines Phenylpyrrolidines Anilides Isoindolones Dicarboxylic Acids and Derivatives Pyrrolidones N-substituted Carboxylic Acid Imides Tertiary Carboxylic Acid Amides Pyrroles Carbamic Acids and Derivatives Secondary Carboxylic Acid Amides Tertiary Amines Lactams Enolates Ethers Polyamines Carboxylic Acids Isoindlines isoindoline isoindole or derivative carboxylic acid imide, n-substituted dicarboxylic acid derivative benzene pyrrolidone tertiary carboxylic acid amide carboxylic acid imide pyrrole tertiary amine carboxamide group secondary carboxylic acid amide lactam carbamic acid derivative polyamine ether carboxylic acid derivative enolate carboxylic acid amine organonitrogen compound logP 1.12 ALOGPS logS -2.9 ALOGPS Water Solubility 6.04e-01 g/l ALOGPS logP 0.4 ChemAxon IUPAC Name 2-({[(2R,6R,7R)-4-(4-acetamidophenyl)-3,5-dioxo-4-azatricyclo[5.2.2.0^{2,6}]undecan-1-yl]carbamoyl}oxy)acetic acid ChemAxon Traditional IUPAC Name ({[(2R,6R,7R)-4-(4-acetamidophenyl)-3,5-dioxo-4-azatricyclo[5.2.2.0^{2,6}]undecan-1-yl]carbamoyl}oxy)acetic acid ChemAxon Molecular Weight 429.4232 ChemAxon Monoisotopic Weight 429.153600105 ChemAxon SMILES [H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@@]1(CC[C@@]2([H])CC1)NC(=O)OCC(O)=O)C1=CC=C(NC(C)=O)C=C1 ChemAxon Molecular Formula C21H23N3O7 ChemAxon InChI InChI=1S/C21H23N3O7/c1-11(25)22-13-2-4-14(5-3-13)24-18(28)16-12-6-8-21(9-7-12,17(16)19(24)29)23-20(30)31-10-15(26)27/h2-5,12,16-17H,6-10H2,1H3,(H,22,25)(H,23,30)(H,26,27)/t12-,16-,17+,21-/m1/s1 ChemAxon InChIKey InChIKey=WBCOLMYVEBTZOA-OKRSVSQCSA-N ChemAxon Polar Surface Area (PSA) 142.11 ChemAxon Refractivity 106 ChemAxon Polarizability 42.89 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 3.47 ChemAxon pKa (strongest basic) -1.1 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 444144 PubChem Substance 99444255 PDB FRA BE0003836 Ig kappa chain C region 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 Ig kappa chain C region Involved in antigen binding IGKC 2p12 None 5.68 11608.8 Human HUGO Gene Nomenclature Committee (HGNC) GNC:5716 GeneCards IGKC GenBank Gene Database J00241 GenBank Protein Database 185945 UniProtKB P01834 UniProt Accession IGKC_HUMAN >Ig kappa chain C region TVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDS KDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC PF07654 C1-set "

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

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