Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02254"
| Predicate | Value (sorted: none) |
|---|---|
| owl:sameAs | |
| rdf:type | |
| rdfs:label |
"Trifluoro-thiamin phosphate"
|
| 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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All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object