Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08717"

PredicateValue (sorted: none)
rdf:type
rdfs:label
"[(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid"
drugbank:description
" experimental This compound belongs to the benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms). Benzodiazepines Organic Compounds Heterocyclic Compounds Benzodiazepines Benzene and Substituted Derivatives Tertiary Carboxylic Acid Amides Tertiary Amines Polyamines Enolates Carboxylic Acids Secondary Amines Alcohols and Polyols benzene tertiary carboxylic acid amide carboxamide group tertiary amine secondary amine polyamine enolate carboxylic acid carboxylic acid derivative amine alcohol organonitrogen compound logP 0.39 ALOGPS logS -1.8 ALOGPS Water Solubility 3.67e+00 g/l ALOGPS logP 0.24 ChemAxon IUPAC Name 2-[(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid ChemAxon Traditional IUPAC Name [(2S)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid ChemAxon Molecular Weight 234.2512 ChemAxon Monoisotopic Weight 234.100442324 ChemAxon SMILES [H][C@@]1(CC(O)=O)NC2=CC=CC=C2CN(C)C1=O ChemAxon Molecular Formula C12H14N2O3 ChemAxon InChI InChI=1S/C12H14N2O3/c1-14-7-8-4-2-3-5-9(8)13-10(12(14)17)6-11(15)16/h2-5,10,13H,6-7H2,1H3,(H,15,16)/t10-/m0/s1 ChemAxon InChIKey InChIKey=CLWDLBDPVUWYEW-JTQLQIEISA-N ChemAxon Polar Surface Area (PSA) 69.64 ChemAxon Refractivity 63.04 ChemAxon Polarizability 23.6 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 4.42 ChemAxon pKa (strongest basic) 1.34 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChemSpider 9293106 PDB W22 BE0004387 Carboxylesterase Alcaligenes sp. # 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 Carboxylesterase None 8.32 35647.6 Alcaligenes sp. UniProtKB Q7SIA5 UniProt Accession Q7SIA5_ALCSP >Carboxylesterase APPPVPKTPAGPLTLSGQGSFFVGGRDVTSETLSLSPKYDAHGTVTVDQMYVRYQIPQRA KRYPITLIHGCCLTGMTWETTPDGRMGWDEYFLRKGYSTYVIDQSGRGRSATDISAINAV KLGKAPASSLPDLFAAGHEAAWAIFRFGPRYPDAFKDTQFPVQAQAELWQQMVPDWLGSM PTPNPTVANLSKLAIKLDGTVLLSHSQSGIYPFQTAAMNPKGITAIVSVEPGECPKPEDV KPLTSIPVLVVFGDHIEEFPRWAPRLKACHAFIDALNAAGGKGQLMSLPALGVHGNSHMM MQDRNNLQVADLILDWIGRNTAKPAHGR "

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

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