Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07956"

Predicate	Value (sorted: default)
rdfs:label	"[1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER"
rdf:type	drugbank:drugs
drugbank:description	" experimental This compound belongs to the n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at his terminal nitrogen atom. N-acyl-alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Alpha Amino Acid Amides Anilides Benzoyl Derivatives Chlorobenzenes Aryl Chlorides Secondary Carboxylic Acid Amides Carbamic Acids and Derivatives Carboxylic Acids Enolates Ethers Polyamines Organochlorides Aldehydes acetanilide benzoyl chlorobenzene benzene aryl halide aryl chloride secondary carboxylic acid amide carboxamide group carbamic acid derivative ether enolate carboxylic acid polyamine organohalogen organochloride amine organonitrogen compound aldehyde logP 3.15 ALOGPS logS -4.4 ALOGPS Water Solubility 1.34e-02 g/l ALOGPS logP 4.2 ChemAxon IUPAC Name tert-butyl N-[(1S)-1-[(3-chloro-2-formylphenyl)carbamoyl]-2-methylpropyl]carbamate ChemAxon Traditional IUPAC Name tert-butyl N-[(1S)-1-[(3-chloro-2-formylphenyl)carbamoyl]-2-methylpropyl]carbamate ChemAxon Molecular Weight 354.829 ChemAxon Monoisotopic Weight 354.134634941 ChemAxon SMILES [H][C@](NC(=O)OC(C)(C)C)(C(C)C)C(=O)NC1=CC=CC(Cl)=C1C=O ChemAxon Molecular Formula C17H23ClN2O4 ChemAxon InChI InChI=1S/C17H23ClN2O4/c1-10(2)14(20-16(23)24-17(3,4)5)15(22)19-13-8-6-7-12(18)11(13)9-21/h6-10,14H,1-5H3,(H,19,22)(H,20,23)/t14-/m0/s1 ChemAxon InChIKey InChIKey=GBHYPZDGTWSQFR-AWEZNQCLSA-N ChemAxon Polar Surface Area (PSA) 84.5 ChemAxon Refractivity 94.03 ChemAxon Polarizability 35.67 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 11.96 ChemAxon pKa (strongest basic) -6.2 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5288602 PubChem Substance 99444427 ChemSpider 4450730 PDB ICL BE0003758 Chymotrypsin-like elastase family member 1 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 Chymotrypsin-like elastase family member 1 Involved in calcium ion binding Acts upon elastin CELA1 12q13 Secreted None 8.38 27798.0 Human HUGO Gene Nomenclature Committee (HGNC) GNC:3308 GeneCards CELA1 GenBank Gene Database AF120493 GenBank Protein Database 4731318 UniProtKB Q9UNI1 UniProt Accession CELA1_HUMAN Elastase-1 >Chymotrypsin-like elastase family member 1 MLVLYGHSTQDLPETNARVVGGTEAGRNSWPSQISLQYRSGGSRYHTCGGTLIRQNWVMT AAHCVDYQKTFRVVAGDHNLSQNDGTEQYVSVQKIVVHPYWNSDNVAAGYDIALLRLAQS VTLNSYVQLGVLPQEGAILANNSPCYITGWGKTKTNGQLAQTLQQAYLPSVDYAICSSSS YWGSTVKNTMVCAGGDGVRSGCQGDSGGPLHCLVNGKYSVHGVTSFVSSRGCNVSRKPTV FTQVSAYISWINNVIASN >777 bp ATGCTGGTCCTTTATGGACACAGCACCCAGGACCTTCCGGAAACCAATGCCCGCGTAGTC GGAGGGACTGAGGCCGGGAGGAATTCCTGGCCCTCTCAGATTTCCCTCCAGTACCGGTCT GGAGGTTCCCGGTATCACACCTGTGGAGGGACCCTTATCAGACAGAACTGGGTGATGACA GCTGCTCACTGCGTGGATTACCAGAAGACTTTCCGCGTGGTGGCTGGAGACCATAACCTG AGCCAGAATGATGGCACTGAGCAGTACGTGAGTGTGCAGAAGATCGTGGTGCATCCATAC TGGAACAGCGATAACGTGGCTGCCGGCTATGACATCGCCCTGCTGCGCCTGGCCCAGAGC GTTACCCTCAATAGCTATGTCCAGCTGGGTGTTCTGCCCCAGGAGGGAGCCATCCTGGCT AACAACAGTCCCTGCTACATCACAGGCTGGGGCAAGACCAAGACCAATGGGCAGCTGGCC CAGACCCTGCAGCAGGCTTACCTGCCCTCTGTGGACTATGCCATCTGCTCCAGCTCCTCC TACTGGGGCTCCACTGTGAAGAACACCATGGTGTGTGCTGGTGGAGATGGAGTTCGCTCT GGATGCCAGGGTGACTCTGGGGGCCCCCTCCATTGCTTGGTGAATGGCAAGTATTCTCTC CATGGAGTGACCAGCTTTGTGTCCAGCCGGGGCTGTAATGTCTCCAGGAAGCCTACAGTC TTCACCCAGGTCTCTGCTTACATCTCCTGGATAAATAATGTCATCGCCTCCAACTGA PF00089 Trypsin function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "

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

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