Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04090"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"2,5-Diaziridin-1-Yl-3-(Hydroxymethyl)-6-Methylcyclohexa-2,5-Diene-1,4-Dione"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the p-quinones.
p-Quinones
Organic Compounds
Organooxygen Compounds
Carbonyl Compounds
Ketones
p-Benzoquinones
Tertiary Amines
Primary Alcohols
Polyamines
Enamines
Aziridines
tertiary amine
aziridine
enamine
polyamine
primary alcohol
amine
alcohol
organonitrogen compound
logP
0.22
ALOGPS
logS
-0.72
ALOGPS
Water Solubility
4.42e+01 g/l
ALOGPS
logP
-0.49
ChemAxon
IUPAC Name
2,5-bis(aziridin-1-yl)-3-(hydroxymethyl)-6-methylcyclohexa-2,5-diene-1,4-dione
ChemAxon
Traditional IUPAC Name
2,5-bis(aziridin-1-yl)-3-(hydroxymethyl)-6-methylcyclohexa-2,5-diene-1,4-dione
ChemAxon
Molecular Weight
234.2512
ChemAxon
Monoisotopic Weight
234.100442324
ChemAxon
SMILES
CC1=C(N2CC2)C(=O)C(CO)=C(N2CC2)C1=O
ChemAxon
Molecular Formula
C12H14N2O3
ChemAxon
InChI
InChI=1S/C12H14N2O3/c1-7-9(13-2-3-13)12(17)8(6-15)10(11(7)16)14-4-5-14/h15H,2-6H2,1H3
ChemAxon
InChIKey
InChIKey=JKDLOGLNPDVUCX-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
60.39
ChemAxon
Refractivity
64.97
ChemAxon
Polarizability
23.64
ChemAxon
Rotatable Bond Count
3
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
14.87
ChemAxon
pKa (strongest basic)
-0.56
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
394347
PubChem Substance
46504603
ChemSpider
349539
PDB
RH1
BE0001184
NAD(P)H dehydrogenase [quinone] 1
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
NAD(P)H dehydrogenase [quinone] 1
Involved in oxidoreductase activity
The enzyme apparently serves as a quinone reductase in connection with conjugation reactions of hydroquinons involved in detoxification pathways as well as in biosynthetic processes such as the vitamin K-dependent gamma-carboxylation of glutamate residues in prothrombin synthesis
NQO1
16q22.1
Cytoplasm
None
9.34
30868.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:2874
GenAtlas
NQO1
GeneCards
NQO1
GenBank Gene Database
J03934
GenBank Protein Database
189246
UniProtKB
P15559
UniProt Accession
NQO1_HUMAN
Azoreductase
DT-diaphorase
DTD
EC 1.6.5.2
Menadione reductase
NAD(P)H:quinone oxidoreductase 1
Phylloquinone reductase
QR1
Quinone reductase 1
>NAD(P)H dehydrogenase [quinone] 1
MVGRRALIVLAHSERTSFNYAMKEAAAAALKKKGWEVVESDLYAMNFNPIISRKDITGKL
KDPANFQYPAESVLAYKEGHLSPDIVAEQKKLEAADLVIFQFPLQWFGVPAILKGWFERV
FIGEFAYTYAAMYDKGPFRSKKAVLSITTGGSGSMYSLQGIHGDMNVILWPIQSGILHFC
GFQVLEPQLTYSIGHTPADARIQILEGWKKRLENIWDETPLYFAPSSLFDLNFQAGFLMK
KEVQDEEKNKKFGLSVGHHLGKSIPTDNQIKARK
>825 bp
ATGGTCGGCAGAAGAGCACTGATCGTACTGGCTCACTCAGAGAGGACCTCCTTCAACTAT
GCCATGAAGGAGGCTGCTGCAGCGGCTTTGAAGAAGAAAGGATGGGAGGTGGTGGAGTCG
GACCTCTATGCCATGAACTTCAATCCCATCATTTCCAGAAAGGACATCACAGGTAAACTG
AAGGACCCTGCGAACTTTCAGTATCCTGCCGAGTCTGTTCTGGCTTATAAAGAAGGCCAT
CTGAGCCCAGATATTGTGGCTGAACAAAAGAAGCTGGAAGCCGCAGACCTTGTGATATTC
CAGTTCCCCCTGCAGTGGTTTGGAGTCCCTGCCATTCTGAAAGGCTGGTTTGAGCGAGTG
TTCATAGGAGAGTTTGCTTACACTTACGCTGCCATGTATGACAAAGGACCCTTCCGGAGT
AAGAAGGCAGTGCTTTCCATCACCACTGGTGGCAGTGGCTCCATGTACTCTCTGCAAGGG
ATCCACGGGGACATGAATGTCATTCTCTGGCCAATTCAGAGTGGCATTCTGCATTTCTGT
GGCTTCCAAGTCTTAGAACCTCAACTGACATATAGCATTGGGCACACTCCAGCAGACGCC
CGAATTCAAATCCTGGAAGGATGGAAGAAACGCCTGGAGAATATTTGGGATGAGACACCA
CTGTATTTTGCTCCAAGCAGCCTCTTTGACCTAAACTTCCAGGCAGGATTCTTAATGAAA
AAAGAGGTACAGGATGAGGAGAAAAACAAGAAATTTGGCCTTTCTGTGGGCCATCACTTG
GGCAAGTCCATCCCAACTGACAACCAGATCAAAGCTAGAAAATGA
PF02525
Flavodoxin_2
function
oxidoreductase activity, acting on NADH or NADPH
function
NAD(P)H dehydrogenase (quinone) activity
function
catalytic activity
function
oxidoreductase activity
process
generation of precursor metabolites and energy
process
electron transport
process
physiological process
process
metabolism
process
cellular metabolism
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines2/drugbank_small.nt
The resource does not appear as an object