Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07621"
| Predicate | Value (sorted: none) |
|---|---|
| ns1:description |
"
experimental
This compound belongs to the pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
Pyridines and Derivatives
Organic Compounds
Heterocyclic Compounds
Pyridines and Derivatives
Furans
Polyamines
Monoalkylamines
furan
polyamine
primary amine
amine
primary aliphatic amine
organonitrogen compound
logP
1.04
ALOGPS
logS
-2
ALOGPS
Water Solubility
1.76e+00 g/l
ALOGPS
logP
0.51
ChemAxon
IUPAC Name
[5-(pyridin-3-yl)furan-2-yl]methanamine
ChemAxon
Traditional IUPAC Name
[5-(pyridin-3-yl)furan-2-yl]methanamine
ChemAxon
Molecular Weight
174.1992
ChemAxon
Monoisotopic Weight
174.079312952
ChemAxon
SMILES
NCC1=CC=C(O1)C1=CC=CN=C1
ChemAxon
Molecular Formula
C10H10N2O
ChemAxon
InChI
InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2
ChemAxon
InChIKey
InChIKey=LENAVORGWBTPJR-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
52.05
ChemAxon
Refractivity
49.78
ChemAxon
Polarizability
18.83
ChemAxon
Rotatable Bond Count
2
ChemAxon
H Bond Acceptor Count
2
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest basic)
8.06
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
ChEBI
41804
PubChem Compound
11332763
PubChem Substance
99444092
ChemSpider
9507709
PDB
D3G
BE0003336
Cytochrome P450 2A6
Human
# 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
Cytochrome P450 2A6
Involved in monooxygenase activity
Exhibits a high coumarin 7-hydroxylase activity. Can act in the hydroxylation of the anti-cancer drugs cyclophosphamide and ifosphamide. Competent in the metabolic activation of aflatoxin B1. Constitutes the major nicotine C-oxidase
CYP2A6
19q13.2
Endoplasmic reticulum
None
9.69
56542.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:2610
GenAtlas
CYP2A6
GenBank Gene Database
X13897
UniProtKB
P11509
UniProt Accession
CP2A6_HUMAN
Coumarin 7-hydroxylase
CYP2A3
CYPIIA6
EC 1.14.14.1
P450 IIA3
P450(I)
>Cytochrome P450 2A6
MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMK
ISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSN
GERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDAHRGTGGANIDPTFFLSRTVSN
VISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQL
LQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFI
GGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQ
RFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEK
GQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGF
ATIPRNYTMSFLPR
>1470 bp
ATGCTTCTGGTGGCCTTGCTGGTCTGCCTGACTGTAATGGTCTTGATGTCTGTTTGGCAG
CAGAGGAAGAACAAGGGGAAGCTGCCTCCGGGACCCACCCCATTGCCCTTCATTGGAAAC
TACCTGCAGCTGAACACAGAGCAGATGTACAACTCCCTCATGAAGATCAGTGAGCGCTAT
GGCCCCGTGTTCACCATTCACTTGGGGCCCCGGCGGGTCGTGGTGCTGTGTGGACATGAT
GCCGTCAGGGAGGCTCTGGTGGACCAGGCTGAGGAGTTCAGCGGGCGAGGCGAGCAAGCC
ACCTTCGACTGGGTCTTCAAAGGCTATGGCGTGGTATTCAGCAACGGGGAGCGCGCCAAG
CAGCTCCGGCGCTTCTCCATCGCCACCCTGCGGGACTTCGGGGTGGGCAAGCGAGGCATC
GAGGAGCGCATCCAGGAGGAGGCGGGCTTCCTCATCGACGCCCTCCGGGGCACTGGCGGC
GCCAATATCGATCCCACCTTCTTCCTGAGCCGCACAGTCTCCAATGTCATCAGCTCCATT
GTCTTTGGGGACCGCTTTGACTATAAGGACAAAGAGTTCCTGTCACTGTTGCGCATGATG
CTAGGAATCTTCCAGTTCACGTCAACCTCCACGGGGCAGCTCTATGAGATGTTCTCTTCG
GTGATGAAACACCTGCCAGGACCACAGCAACAGGCCTTTCAGTTGCTGCAAGGGCTGGAG
GACTTCATAGCCAAGAAGGTGGAGCACAAACAGCGCACGCTGGATCCCAATTCCCCACGG
GACTTCATTGACTCCTTTCTCATCCGCATGCAGGAGGAGGAGAAGAACCCCAACACGGAG
TTCTACTTGAAAAACCTGGTGATGACCACGTTGAACCTCTTCATTGGGGGCACCGAGACC
GTCAGCACCACCCTGCGCTATGGCTTCTTGCTGCTCATGAAGCACCCAGAGGTGGAGGCC
CAGGTCCATGAGGAGATTGACAGAGTGATCGGCAAGAACCGGCAGCCCAAGTTTGAGGAC
CGGGCCAAGATGCCCTACATGGAGGCAGTGATCCACGAGATCCAAAGATTTGGAGACGTG
ATCCCCATGAGTTTGGCCCGCAGAGTCAAAAAGGACACCAAGTTTCGGGATTTCTTCCTC
CCTAAGGGCACCGAAGTGTACCCTATGCTGGGCTCTGTGCTGAGAGACCCCAGTTTCTTC
TCCAACCCCCAGGACTTCAATCCCCAGCACTTCCTGAATGAGAAGGGGCAGTTTAAGAAG
AGTGATGCTTTTGTGCCCTTTTCCATCGGAAAGCGGAACTGTTTCGGAGAAGGCCTGGCC
AGAATGGAGCTCTTTCTCTTCTTCACCACCGTCATGCAGAACTTCCGCCTCAAGTCCTCC
CAGTCACCTAAGGACATTGACGTGTCCCCCAAACACGTGGGCTTTGCCACGATCCCACGA
AACTACACCATGAGCTTCCTGCCCCGCTGA
PF00067
p450
function
catalytic activity
function
heme binding
function
monooxygenase activity
function
oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen
function
oxidoreductase activity
function
ion binding
function
cation binding
function
transition metal ion binding
function
iron ion binding
function
binding
function
tetrapyrrole binding
process
metabolism
process
cellular metabolism
process
generation of precursor metabolites and energy
process
electron transport
process
physiological process
"
|
| rdf:type | |
| rdfs:label |
"(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object