Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04196"

Predicate	Value (sorted: default)
rdfs:label	"Pteroic Acid"
rdf:type	drugbank:drugs
drugbank:description	" 119-24-4 experimental Le-Cun Xu, Iontcho Radoslavov Vlahov, Christopher Paul Leamon, Hari Krishna Santhapuram, Chunhong Li, "Synthesis and Purification of Pteroic Acid and Conjugates Thereof." U.S. Patent US20080207625, issued August 28, 2008. This compound belongs to the pteroic acids and derivatives. These are compounds that are composed of a pterin with a 4-aminobenzoic acid (or derviative) at the 6 position on the pteridine ring. Pteroic Acids and Derivatives Organic Compounds Heterocyclic Compounds Pteridines and Derivatives Pterins and Derivatives Aminobenzoic Acid Derivatives Benzoic Acids Benzoyl Derivatives Pyrazines Pyrimidines and Pyrimidine Derivatives Primary Aromatic Amines Polyols Polyamines Enolates Carboxylic Acids Secondary Amines aminobenzoate benzoic acid benzoic acid or derivative benzoyl benzene primary aromatic amine pyrazine pyrimidine polyol secondary amine enolate polyamine carboxylic acid derivative carboxylic acid primary amine amine organonitrogen compound logP 0.96 ALOGPS logS -3.1 ALOGPS Water Solubility 2.53e-01 g/l ALOGPS logP 0.78 ChemAxon IUPAC Name 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid ChemAxon Traditional IUPAC Name pteroic acid ChemAxon Molecular Weight 312.2835 ChemAxon Monoisotopic Weight 312.09708828 ChemAxon SMILES NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(O)=O)C=N2)C(O)=N1 ChemAxon Molecular Formula C14H12N6O3 ChemAxon InChI InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21) ChemAxon InChIKey InChIKey=JOAQINSXLLMRCV-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 147.14 ChemAxon Refractivity 84.17 ChemAxon Polarizability 30.94 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 9 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 4.73 ChemAxon pKa (strongest basic) 2.67 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChEBI 38794 PubChem Compound 95054 PubChem Substance 46505016 KEGG Compound C07582 ChemSpider 85769 BindingDB 6645 PDB PT1 BE0003133 Dihydropteroate synthase Bacillus anthracis # 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 Dihydropteroate synthase Involved in dihydropteroate synthase activity folP None 5.0 30976.0 Bacillus anthracis GenBank Gene Database AE016879 UniProtKB Q81VW8 UniProt Accession Q81VW8_BACAN EC 2.5.1.15 >Dihydropteroate synthase MCSLKWDYDLRCGEYTLNLNEKTLIMGILNVTPDSFSDGGSYNEVDAAVRHAKEMRDEGA HIIDIGGESTRPGFAKVSVEEEIKRVVPMIQAVSKEVKLPISIDTYKAEVAKQAIEAGAH IINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYRNLMADMIADLYDSIKIAKDAGVR DENIILDPGIGFAKTPEQNLEAMRNLEQLNVLGYPVLLGTSRKSFIGHVLDLPVEERLEG TGATVCLGIEKGCEFVRVHDVKEMSRMAKMMDAMIGKGVK >843 bp ATGTGTAGTTTGAAGTGGGATTATGATTTGCGCTGCGGCGAATATACATTGAACTTAAAT GAAAAAACATTAATTATGGGGATTTTAAATGTAACACCAGATTCGTTTTCTGATGGTGGG AGTTATAATGAGGTAGATGCTGCAGTGCGCCATGCGAAAGAAATGCGAGATGAAGGTGCT CATATTATTGATATTGGTGGCGAATCTACTCGTCCGGGTTTTGCTAAAGTATCGGTGGAA GAAGAAATAAAACGAGTTGTTCCGATGATTCAGGCTGTTTCAAAAGAGGTAAAATTGCCT ATTTCTATCGACACGTATAAAGCTGAAGTTGCAAAACAAGCAATTGAAGCTGGTGCTCAT ATTATTAATGATATTTGGGGAGCGAAGGCAGAACCAAAAATCGCTGAAGTTGCAGCTCAT TACGATGTACCTATTATCTTAATGCACAATCGCGATAACATGAATTATCGCAATTTAATG GCTGATATGATTGCTGACTTATATGACAGTATTAAAATTGCTAAAGATGCTGGTGTGCGA GATGAGAATATCATTTTAGACCCGGGTATCGGTTTTGCTAAAACACCTGAACAAAATTTA GAAGCGATGCGTAATTTAGAACAGTTAAACGTACTAGGTTATCCAGTTCTCTTAGGTACT TCAAGAAAGTCCTTTATTGGGCATGTGCTAGATTTACCGGTAGAAGAACGTCTTGAGGGA ACGGGAGCTACCGTTTGTCTTGGTATTGAAAAGGGTTGTGAGTTTGTTCGCGTTCATGAT GTGAAGGAAATGTCGCGTATGGCTAAGATGATGGATGCGATGATTGGTAAGGGGGTAAAG TAA PF00809 Pterin_bind function catalytic activity function transferase activity function transferase activity, transferring alkyl or aryl (other than methyl) groups function dihydropteroate synthase activity process metabolism process cellular metabolism process aromatic compound metabolism process folic acid and derivative metabolism process folic acid and derivative biosynthesis process physiological process "
owl:sameAs	drug:EXPT02678

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