Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07155"

PredicateValue (sorted: default)
rdfs:label
"(3S)-1-CYCLOHEXYL-5-OXO-N-PHENYLPYRROLIDINE-3-CARBOXAMIDE"
rdf:type
drugbank:description
" experimental This compound belongs to the anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. Anilides Organic Compounds Benzenoids Benzene and Substituted Derivatives Anilides Pyrrolidinecarboxamides Pyrrolidones Tertiary Carboxylic Acid Amides Tertiary Amines Secondary Carboxylic Acid Amides Cyclic Alcohols and Derivatives Lactams Enolates Polyamines Carboxylic Acids pyrrolidine-3-carboxamide pyrrolidine carboxylic acid or derivative pyrrolidone pyrrolidine tertiary carboxylic acid amide cyclic alcohol lactam tertiary amine carboxamide group secondary carboxylic acid amide carboxylic acid derivative polyamine carboxylic acid enolate amine organonitrogen compound logP 2.95 ALOGPS logS -3 ALOGPS Water Solubility 3.10e-01 g/l ALOGPS logP 2.26 ChemAxon IUPAC Name (3S)-1-cyclohexyl-5-oxo-N-phenylpyrrolidine-3-carboxamide ChemAxon Traditional IUPAC Name (3S)-1-cyclohexyl-5-oxo-N-phenylpyrrolidine-3-carboxamide ChemAxon Molecular Weight 286.3688 ChemAxon Monoisotopic Weight 286.168127958 ChemAxon SMILES [H][C@]1(CN(C2CCCCC2)C(=O)C1)C(=O)NC1=CC=CC=C1 ChemAxon Molecular Formula C17H22N2O2 ChemAxon InChI InChI=1S/C17H22N2O2/c20-16-11-13(12-19(16)15-9-5-2-6-10-15)17(21)18-14-7-3-1-4-8-14/h1,3-4,7-8,13,15H,2,5-6,9-12H2,(H,18,21)/t13-/m0/s1 ChemAxon InChIKey InChIKey=BVUSHGJZBZMDML-ZDUSSCGKSA-N ChemAxon Polar Surface Area (PSA) 49.41 ChemAxon Refractivity 82.53 ChemAxon Polarizability 31.43 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 13.96 ChemAxon pKa (strongest basic) -0.59 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChEBI 40149 PubChem Compound 2266114 PubChem Substance 99443626 ChemSpider 1694059 PDB 566 BE0000332 Enoyl-[acyl-carrier-protein] reductase [NADH] Mycobacterium tuberculosis # 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 Enoyl-[acyl-carrier-protein] reductase [NADH] Lipid transport and metabolism Involved in the resistance against the antituberculosis drugs isoniazid and ethionamide inhA None 6.02 28528.0 Mycobacterium tuberculosis GenBank Gene Database BX842576 GenBank Protein Database 1524230 UniProtKB P0A5Y6 UniProt Accession INHA_MYCTU EC 1.3.1.9 NADH- dependent enoyl-ACP reductase >Enoyl-[acyl-carrier-protein] reductase [NADH] MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPL LELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGI HISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAG KYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAK TVCALLSDWLPATTGDIIYADGGAHTQLL >810 bp ATGACAGGACTGCTGGACGGCAAACGGATTCTGGTTAGCGGAATCATCACCGACTCGTCG ATCGCGTTTCACATCGCACGGGTAGCCCAGGAGCAGGGCGCCCAGCTGGTGCTCACCGGG TTCGACCGGCTGCGGCTGATTCAGCGCATCACCGACCGGCTGCCGGCAAAGGCCCCGCTG CTCGAACTCGACGTGCAAAACGAGGAGCACCTGGCCAGCTTGGCCGGCCGGGTGACCGAG GCGATCGGGGCGGGCAACAAGCTCGACGGGGTGGTGCATTCGATTGGGTTCATGCCGCAG ACCGGGATGGGCATCAACCCGTTCTTCGACGCGCCCTACGCGGATGTGTCCAAGGGCATC CACATCTCGGCGTATTCGTATGCTTCGATGGCCAAGGCGCTGCTGCCGATCATGAACCCC GGAGGTTCCATCGTCGGCATGGACTTCGACCCGAGCCGGGCGATGCCGGCCTACAACTGG ATGACGGTCGCCAAGAGCGCGTTGGAGTCGGTCAACAGGTTCGTGGCGCGCGAGGCCGGC AAGTACGGTGTGCGTTCGAATCTCGTTGCCGCAGGCCCTATCCGGACGCTGGCGATGAGT GCGATCGTCGGCGGTGCGCTCGGCGAGGAGGCCGGCGCCCAGATCCAGCTGCTCGAGGAG GGCTGGGATCAGCGCGCTCCGATCGGCTGGAACATGAAGGATGCGACGCCGGTCGCCAAG ACGGTGTGCGCGCTGCTGTCTGACTGGCTGCCGGCGACCACGGGTGACATCATCTACGCC GACGGCGGCGCGCACACCCAATTGCTCTAG function oxidoreductase activity function catalytic activity process metabolism process physiological process "

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

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