Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02617"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"1-(N-Imidazolyl)-2-Hydroxy-2-(2,3-Dichlorophenyl)Octane"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the phenylpropylamines. These are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-1-amine.
Phenylpropylamines
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Phenylpropylamines
Dichlorobenzenes
Aryl Chlorides
N-substituted Imidazoles
Tertiary Alcohols
Polyamines
Organochlorides
1,3-dichlorobenzene
chlorobenzene
aryl halide
n-substituted imidazole
aryl chloride
azole
imidazole
tertiary alcohol
polyamine
amine
organochloride
alcohol
organonitrogen compound
organohalogen
logP
4.99
ALOGPS
logS
-4.9
ALOGPS
Water Solubility
4.72e-03 g/l
ALOGPS
logP
4.96
ChemAxon
IUPAC Name
(2R)-2-(2,4-dichlorophenyl)-1-(1H-imidazol-1-yl)octan-2-ol
ChemAxon
Traditional IUPAC Name
(2R)-2-(2,4-dichlorophenyl)-1-(imidazol-1-yl)octan-2-ol
ChemAxon
Molecular Weight
341.275
ChemAxon
Monoisotopic Weight
340.11091875
ChemAxon
SMILES
CCCCCC[C@](O)(CN1C=CN=C1)C1=CC=C(Cl)C=C1Cl
ChemAxon
Molecular Formula
C17H22Cl2N2O
ChemAxon
InChI
InChI=1S/C17H22Cl2N2O/c1-2-3-4-5-8-17(22,12-21-10-9-20-13-21)15-7-6-14(18)11-16(15)19/h6-7,9-11,13,22H,2-5,8,12H2,1H3/t17-/m0/s1
ChemAxon
InChIKey
InChIKey=WJBNLGBHMWNHRZ-KRWDZBQOSA-N
ChemAxon
Polar Surface Area (PSA)
38.05
ChemAxon
Refractivity
91.66
ChemAxon
Polarizability
35.84
ChemAxon
Rotatable Bond Count
8
ChemAxon
H Bond Acceptor Count
2
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
13.42
ChemAxon
pKa (strongest basic)
6.77
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
5289140
PubChem Substance
46509063
ChemSpider
4451163
PDB
PFZ
BE0001246
Camphor 5-monooxygenase
Pseudomonas putida
# 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
# 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
Camphor 5-monooxygenase
Secondary metabolites biosynthesis, transport and catabolism
Involved in a camphor oxidation system
camC
None
5.08
46670.0
Pseudomonas putida
GenBank Gene Database
M12546
GenBank Protein Database
151115
UniProtKB
P00183
UniProt Accession
CPXA_PSEPU
Camphor 5-monooxygenase
EC 1.14.15.1
P450cam
>Cytochrome P450-cam
MTTETIQSNANLAPLPPHVPEHLVFDFDMYNPSNLSAGVQEAWAVLQESNVPDLVWTRCN
GGHWIATRGQLIREAYEDYRHFSSECPFIPREAGEAYDFIPTSMDPPEQRQFRALANQVV
GMPVVDKLENRIQELACSLIESLRPQGQCNFTEDYAEPFPIRIFMLLAGLPEEDIPHLKY
LTDQMTRPDGSMTFAEAKEALYDYLIPIIEQRRQKPGTDAISIVANGQVNGRPITSDEAK
RMCGLLLVGGLDTVVNFLSFSMEFLAKSPEHRQELIERPERIPAACEELLRRFSLVADGR
ILTSDYEFHGVQLKKGDQILLPQMLSGLDERENACPMHVDFSRQKVSHTTFGHGSHLCLG
QHLARREIIVTLKEWLTRIPDFSIAPGAQIQHKSGIVSGVQALPLVWDPATTKAV
>1248 bp
ATGACGACTGAAACCATACAAAGCAACGCCAATCTTGCCCCTCTGCCACCCCATGTGCCA
GAGCACCTGGTATTCGACTTCGACATGTACAATCCGTCGAATCTGTCTGCCGGCGTGCAG
GAGGCCTGGGCAGTTCTGCAAGAATCAAACGTACCGGATCTGGTGTGGACTCGCTGCAAC
GGCGGACACTGGATCGCCACTCGCGGCCAACTGATCCGTGAGGCCTATGAAGATTACCGC
CACTTTTCCAGCGAGTGCCCGTTCATCCCTCGTGAAGCCGGCGAAGCCTACGACTTCATT
CCCACCTCGATGGATCCGCCCGAGCAGCGCCAGTTTCGTGCGCTGGCCAACCAAGTGGTT
GGCATGCCGGTGGTGGATAAGCTGGAGAACCGGATCCAGGAGCTGGCCTGCTCGCTGATC
GAGAGCCTGCGCCCGCAAGGACAGTGCAACTTCACCGAGGACTACGCCGAACCCTTCCCG
ATACGCATCTTCATGCTGCTCGCAGGTCTACCGGAAGAAGATATCCCGCACTTGAAATAC
CTAACGGATCAGATGACCCGTCCGGATGGCAGCATGACCTTCGCAGAGGCCAAGGAGGCG
CTCTACGACTATCTGATACCGATCATCGAGCAACGCAGGCAGAAGCCGGGAACCGACGCT
ATCAGCATCGTTGCCAACGGCCAGGTCAATGGGCGACCGATCACCAGTGACGAAGCCAAG
AGGATGTGTGGCCTGTTACTGGTCGGCGGCCTGGATACGGTGGTCAATTTCCTCAGCTTC
AGCATGGAGTTCCTGGCCAAAAGCCCGGAGCATCGCCAGGAGCTGATCGAGCGTCCCGAG
CGTATTCCAGCCGCTTGCGAGGAACTACTCCGGCGCTTCTCGCTGGTTGCCGATGGCCGC
ATCCTCACCTCCGATTACGAGTTTCATGGCGTGCAACTGAAGAAAGGTGACCAGATCCTG
CTACCGCAGATGCTGTCTGGCCTGGATGAGCGCGAAAACGCCTGCCCGATGCACGTCGAC
TTCAGTCGCCAAAAGGTTTCACACACCACCTTTGGCCACGGCAGCCATCTGTGCCTTGGC
CAGCACCTGGCCCGCCGGGAAATCATCGTCACCCTCAAGGAATGGCTGACCAGGATTCCT
GACTTCTCCATTGCCCCGGGTGCCCAGATTCAGCACAAGAGCGGCATCGTCAGCGGCGTG
CAGGCACTCCCTCTGGTCTGGGATCCGGCGACTACCAAAGCGGTATAA
PF00067
p450
function
tetrapyrrole binding
function
catalytic activity
function
heme binding
function
monooxygenase activity
function
oxidoreductase activity
function
ion binding
function
cation binding
function
transition metal ion binding
function
iron ion binding
function
binding
process
metabolism
process
cellular metabolism
process
generation of precursor metabolites and energy
process
electron transport
process
physiological process
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object