Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07222"

PredicateValue (sorted: default)
rdfs:label
"(3S)-N-(5-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-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 Chlorobenzenes Toluenes Pyrrolidones Aryl Chlorides Tertiary Carboxylic Acid Amides Secondary Carboxylic Acid Amides Tertiary Amines Lactams Cyclic Alcohols and Derivatives Enolates Polyamines Carboxylic Acids Organochlorides pyrrolidine carboxylic acid or derivative pyrrolidine-3-carboxamide toluene chlorobenzene aryl halide pyrrolidone aryl chloride pyrrolidine tertiary carboxylic acid amide cyclic alcohol secondary carboxylic acid amide carboxamide group lactam tertiary amine carboxylic acid carboxylic acid derivative enolate polyamine organohalogen organochloride amine organonitrogen compound logP 3.54 ALOGPS logS -3.9 ALOGPS Water Solubility 4.41e-02 g/l ALOGPS logP 3.37 ChemAxon IUPAC Name (3S)-N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide ChemAxon Traditional IUPAC Name (3S)-N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide ChemAxon Molecular Weight 334.84 ChemAxon Monoisotopic Weight 334.144805697 ChemAxon SMILES [H][C@]1(CN(C2CCCCC2)C(=O)C1)C(=O)NC1=C(C)C=CC(Cl)=C1 ChemAxon Molecular Formula C18H23ClN2O2 ChemAxon InChI InChI=1S/C18H23ClN2O2/c1-12-7-8-14(19)10-16(12)20-18(23)13-9-17(22)21(11-13)15-5-3-2-4-6-15/h7-8,10,13,15H,2-6,9,11H2,1H3,(H,20,23)/t13-/m0/s1 ChemAxon InChIKey InChIKey=RJWMDETWDDESBP-ZDUSSCGKSA-N ChemAxon Polar Surface Area (PSA) 49.41 ChemAxon Refractivity 92.38 ChemAxon Polarizability 36.48 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 13.75 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 PubChem Compound 6920596 PubChem Substance 99443693 ChemSpider 5295616 PDB 744 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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