Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02254"

PredicateValue (sorted: default)
rdfs:label
"Trifluoro-thiamin phosphate"
rdf:type
drugbank:description
" experimental This compound belongs to the aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Aminopyrimidines play an important role in biological processes, since the pyrimidine ring is present in several vitamins, nucleic acids, and coenzymes. Aminopyrimidines and Derivatives Organic Compounds Heterocyclic Compounds Diazines Pyrimidines and Pyrimidine Derivatives 4,5-disubstituted Thiazoles Primary Aromatic Amines Organophosphate Esters Organic Phosphoric Acids Polyamines Alkyl Fluorides Organofluorides organic phosphate primary aromatic amine phosphoric acid ester thiazole azole polyamine organonitrogen compound amine organofluoride primary amine organohalogen alkyl halide alkyl fluoride FTP logP -0.25 ALOGPS logS -4.4 ALOGPS Water Solubility 1.78e-02 g/l ALOGPS logP -2.5 ChemAxon IUPAC Name 3-{[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl}-4-methyl-5-[2-(phosphonatooxy)ethyl]-1,3-thiazol-3-ium ChemAxon Traditional IUPAC Name FTP ChemAxon Molecular Weight 397.29 ChemAxon Monoisotopic Weight 397.034721741 ChemAxon SMILES CC1=C(CCOP([O-])([O-])=O)SC=[N+]1CC1=CN=C(N=C1N)C(F)(F)F ChemAxon Molecular Formula C12H13F3N4O4PS ChemAxon InChI InChI=1S/C12H14F3N4O4PS/c1-7-9(2-3-23-24(20,21)22)25-6-19(7)5-8-4-17-11(12(13,14)15)18-10(8)16/h4,6H,2-3,5H2,1H3,(H3-,16,17,18,20,21,22)/p-1 ChemAxon InChIKey InChIKey=ZIBIECXVPMYJCV-UHFFFAOYSA-M ChemAxon Polar Surface Area (PSA) 128.1 ChemAxon Refractivity 83.04 ChemAxon Polarizability 32.29 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 1.71 ChemAxon pKa (strongest basic) 0.71 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 4631605 PubChem Substance 46509144 ChemSpider 3822061 PDB FTP BE0001327 Thiamine-phosphate synthase Bacillus subtilis (strain 168) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Thiamine-phosphate synthase Coenzyme transport and metabolism Condenses 4-methyl-5-(beta-hydroxyethyl)thiazole monophosphate (THZ-P) and 4-amino-5-hydroxymethyl pyrimidine pyrophosphate (HMP-PP) to form thiamine monophosphate (TMP) thiE None 4.99 23681.0 Bacillus subtilis (strain 168) GenBank Gene Database X73124 UniProtKB P39594 UniProt Accession THIE_BACSU EC 2.5.1.3 Thiamine-phosphate synthase TMP pyrophosphorylase TMP-PPase >Thiamine-phosphate pyrophosphorylase MTRISREMMKELLSVYFIMGSNNTKADPVTVVQKALKGGATLYQFREKGGDALTGEARIK FAEKAQAACREAGVPFIVNDDVELALNLKADGIHIGQEDANAKEVRAAIGDMILGVSAHT MSEVKQAEEDGADYVGLGPIYPTETKKDTRAVQGVSLIEAVRRQGISIPIVGIGGITIDN AAPVIQAGADGVSMISAISQAEDPESAARKFREEIQTYKTGR >669 bp ATGACTCGTATTTCTCGGGAAATGATGAAAGAGTTATTATCTGTATACTTCATTATGGGG TCAAACAATACGAAAGCCGATCCTGTTACAGTTGTACAAAAAGCGTTAAAAGGCGGTGCC ACCCTGTACCAGTTCCGTGAAAAAGGCGGGGATGCGCTGACAGGAGAGGCTCGGATTAAA TTTGCTGAAAAAGCGCAGGCAGCTTGCCGTGAAGCTGGTGTTCCGTTCATTGTCAATGAT GATGTGGAATTGGCTCTGAATCTGAAAGCTGATGGTATCCACATCGGCCAGGAAGACGCA AATGCGAAAGAGGTAAGAGCTGCCATAGGTGATATGATTCTCGGCGTTTCTGCCCATACG ATGTCTGAGGTGAAGCAAGCCGAAGAAGACGGAGCGGATTATGTCGGGCTTGGGCCGATC TATCCGACTGAAACGAAAAAAGATACGAGAGCGGTACAGGGTGTATCTCTTATCGAAGCA GTGCGCCGCCAAGGCATCAGCATTCCAATTGTCGGCATCGGCGGAATCACAATAGATAAT GCCGCACCTGTTATCCAAGCGGGGGCCGATGGCGTCAGTATGATCAGCGCCATCAGTCAG GCGGAGGATCCTGAGAGTGCTGCACGCAAGTTTCGTGAGGAAATTCAAACGTATAAAACA GGAAGATAA PF02581 TMP-TENI function ion binding function transferase activity function transferase activity, transferring alkyl or aryl (other than methyl) groups function binding function metal ion binding function catalytic activity function thiamin-phosphate diphosphorylase activity function magnesium ion binding process vitamin metabolism process water-soluble vitamin metabolism process thiamin and derivative metabolism process thiamin metabolism process physiological process process metabolism process cellular metabolism process thiamin biosynthesis "
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