Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04106"
| Predicate | Value (sorted: none) |
|---|---|
| owl:sameAs | |
| ns1:description |
"
experimental
"DrugSyn.org":http://www.drugsyn.org/Fotemustine.htm
This compound belongs to the phosphonic acid esters. These are organic compounds containing phosphonic acid ester functional group.
Phosphonic Acid Esters
Organic Compounds
Organophosphorus Compounds
Organic Phosphonic Acids and Derivatives
Phosphonic Acid Esters
Semicarbazides
Polyamines
Organochlorides
Alkyl Chlorides
semicarbazide
polyamine
organonitrogen compound
amine
organochloride
organohalogen
alkyl halide
alkyl chloride
(+-)-Diethyl (1-(3-(2-chloroethyl)-3-nitrosoureido)ethyl)phosphonate
Diethyl-1-(3-(2-chloroethyl)-3-nitrosoureido)ethylphosphonate
Fotemustina
Fotemustinum
Antineoplastic Agents
ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
ANTINEOPLASTIC AGENTS
ALKYLATING AGENTS
Nitrosoureas
logP
1.23
ALOGPS
logS
-1.9
ALOGPS
Water Solubility
4.11e+00 g/l
ALOGPS
logP
1.28
ChemAxon
IUPAC Name
diethyl [(1S)-1-{[N-(2-chloroethyl)-N'-oxohydrazinecarbonyl]amino}ethyl]phosphonate
ChemAxon
Traditional IUPAC Name
diethyl (1S)-1-{[N-(2-chloroethyl)-N'-oxohydrazinecarbonyl]amino}ethylphosphonate
ChemAxon
Molecular Weight
315.691
ChemAxon
Monoisotopic Weight
315.075084952
ChemAxon
SMILES
CCOP(=O)(OCC)[C@@H](C)NC(=O)N(CCCl)N=O
ChemAxon
Molecular Formula
C9H19ClN3O5P
ChemAxon
InChI
InChI=1S/C9H19ClN3O5P/c1-4-17-19(16,18-5-2)8(3)11-9(14)13(12-15)7-6-10/h8H,4-7H2,1-3H3,(H,11,14)/t8-/m0/s1
ChemAxon
InChIKey
InChIKey=YAKWPXVTIGTRJH-QMMMGPOBSA-N
ChemAxon
Polar Surface Area (PSA)
97.3
ChemAxon
Refractivity
71.42
ChemAxon
Polarizability
29.12
ChemAxon
Rotatable Bond Count
9
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
11.06
ChemAxon
pKa (strongest basic)
-5.4
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
0
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
46936889
PubChem Substance
46505097
BE0001979
Thioredoxin reductase 1, cytoplasmic
Human
# 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
Thioredoxin reductase 1, cytoplasmic
Energy production and conversion
Thioredoxin + NADP(+) = thioredoxin disulfide + NADPH
TXNRD1
12q23-q24.1
Cytoplasm
None
6.43
54707.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:12437
GenAtlas
TXNRD1
GeneCards
TXNRD1
GenBank Gene Database
X91247
GenBank Protein Database
1237038
UniProtKB
Q16881
UniProt Accession
TRXR1_HUMAN
EC 1.8.1.9
Thioredoxin reductase 1, cytoplasmic precursor
TR
TR1
>Thioredoxin reductase 1, cytoplasmic precursor
MNGPEDLPKSYDYDLIIIGGGSGGLAAAKEAAQYGKKVMVLDFVTPTPLGTRWGLGGTCV
NVGCIPKKLMHQAALLGQALQDSRNYGWKVEETVKHDWDRMIEAVQNHIGSLNWGYRVAL
REKKVVYENAYGQFIGPHRIKATNNKGKEKIYSAERFLIATGERPRYLGIPGDKEYCISS
DDLFSLPYCPGKTLVVGASYVALECAGFLAGIGLDVTVMVRSILLRGFDQDMANKIGEHM
EEHGIKFIRQFVPIKVEQIEAGTPGRLRVVAQSTNSEEIIEGEYNTVMLAIGRDACTRKI
GLETVGVKINEKTGKIPVTDEEQTNVPYIYAIGDILEDKVELTPVAIQAGRLLAQRLYAG
STVKCDYENVPTTVFTPLEYGACGLSEEKAVEKFGEENIEVYHSYFWPLEWTIPSRDNNK
CYAKIICNTKDNERVVGFHVLGPNAGEVTQGFAAALKCGLTKKQLDSTIGIHPVCAEVFT
TLSVTKRSGASILQAGCCG
>1494 bp
ATGAACGGCCCTGAAGATCTTCCCAAGTCCTATGACTATGACCTTATCATCATTGGAGGT
GGCTCAGGAGGTCTGGCAGCTGCTAAGGAGGCAGCCCAATATGGCAAGAAGGTGATGGTC
CTGGACTTTGTCACTCCCACCCCTCTTGGAACTAGATGGGGTCTTGGAGGAACATGTGTG
AATGTGGGTTGCATACCTAAAAAACTGATGCATCAAGCAGCTTTGTTAGGACAAGCCCTG
CAAGACTCTCGAAATTATGGATGGAAAGTCGAGGAGACAGTTAAGCATGATTGGGACAGA
ATGATAGAAGCTGTACAGAATCACATTGGCTCTTTGAATTGGGGCTACCGAGTAGCTCTG
CGGGAGAAAAAAGTCGTCTATGAGAATGCTTATGGGCAATTTATTGGTCCTCACAGGATT
AAGGCAACAAATAATAAAGGCAAAGAAAAAATTTATTCAGCAGAGAGTTTTCTCATTGCC
ACTGGTGAAAGACCACGTTACTTGGGCATCCCTGGTGACAAAGAATACTGCATCAGCAGT
GATGATCTTTTCTCCTTGCCTTACTGCCCGGGTAAGACCCTGGTTGTTGGAGCATCCTAT
GTCGCTTTGGAGTGCGCTGGATTTCTTGCTGGTATTGGTTTAGGCGTCACTGTTATGGTT
AGGTCCATTCTTCTTAGAGGATTTGACCAGGACATGGCCAACAAAATTGGTGAACACATG
GAAGAACATGGCATCAAGTTTATAAGACAGTTCGTACCAATTAAAGTTGAACAAATTGAA
GCAGGGACACCAGGCCGACTCAGAGTAGTAGCTCAGTCCACCAATAGTGAGGAAATCATT
GAAGGAGAATATAATACGGTGATGCTGGCAATAGGAAGAGATGCTTGCACAAGAAAAATT
GGCTTAGAAACCGTAGGGGTGAAGATAAATGAAAAGACTGGAAAAATACCTGTCACAGAT
GAAGAACAGACCAATGTGCCTTACATCTATGCCATTGGCGATATATTGGAGGATAAGGTG
GAGCTCACCCCAGTTGCAATCCAGGCAGGAAGATTGCTGGCTCAGAGGCTCTATGCAGGT
TCCACTGTCAAGTGTGACTATGAAAATGTTCCAACCACTGTATTTACTCCTTTGGAATAT
GGTGCTTGTGGCCTTTCTGAGGAGAAAGCTGTGGAGAAGTTTGGGGAAGAAAATATTGAG
GTTTACCATAGTTACTTTTGGCCATTGGAATGGACGATTCCGTCAAGAGATAACAACAAA
TGTTATGCAAAAATAATCTGTAATACTAAAGACAATGAACGTGTTGTGGGCTTTCACGTA
CTGGGTCCAAATGCTGGAGAAGTTACACAAGGCTTTGCAGCTGCGCTCAAATGTGGACTG
ACCAAAAAGCAGCTGGACAGCACAATTGGAATCCACCCTGTCTGTGCAGAGGTATTCACA
ACATTGTCTGTGACCAAGCGCTCTGGGGCAAGCATCCTCCAGGCTGGCTGCTGA
PF00070
Pyr_redox
PF07992
Pyr_redox_2
PF02852
Pyr_redox_dim
component
cell
component
intracellular
component
cytoplasm
function
catalytic activity
function
nucleotide binding
function
disulfide oxidoreductase activity
function
oxidoreductase activity
function
oxidoreductase activity, acting on NADH or NADPH, disulfide as acceptor
function
purine nucleotide binding
function
adenyl nucleotide binding
function
binding
function
FAD binding
function
oxidoreductase activity, acting on NADH or NADPH
process
metabolism
process
cellular metabolism
process
generation of precursor metabolites and energy
process
electron transport
process
physiological process
"
|
| ns1:drugCategory | |
| rdfs:label |
"Fotemustine"
|
| rdf:type |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object