Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB06890"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank: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
Aminopyridines and Derivatives
Secondary Carboxylic Acid Amides
Polyamines
Carboxylic Acids
Enolates
aminopyridine
pyridine
secondary carboxylic acid amide
carboxamide group
polyamine
enolate
carboxylic acid derivative
carboxylic acid
amine
organonitrogen compound
logP
2.69
ALOGPS
logS
-3.1
ALOGPS
Water Solubility
1.75e-01 g/l
ALOGPS
logP
2.82
ChemAxon
IUPAC Name
(2R)-2-phenyl-N-(pyridin-4-yl)butanamide
ChemAxon
Traditional IUPAC Name
(2R)-2-phenyl-N-(pyridin-4-yl)butanamide
ChemAxon
Molecular Weight
240.3003
ChemAxon
Monoisotopic Weight
240.126263144
ChemAxon
SMILES
[H][C@](CC)(C(=O)NC1=CC=NC=C1)C1=CC=CC=C1
ChemAxon
Molecular Formula
C15H16N2O
ChemAxon
InChI
InChI=1S/C15H16N2O/c1-2-14(12-6-4-3-5-7-12)15(18)17-13-8-10-16-11-9-13/h3-11,14H,2H2,1H3,(H,16,17,18)/t14-/m1/s1
ChemAxon
InChIKey
InChIKey=MODBYAQUXXEFRM-CQSZACIVSA-N
ChemAxon
Polar Surface Area (PSA)
41.99
ChemAxon
Refractivity
72.66
ChemAxon
Polarizability
25.62
ChemAxon
Rotatable Bond Count
4
ChemAxon
H Bond Acceptor Count
2
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
13.25
ChemAxon
pKa (strongest basic)
5.65
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
670006
PubChem Substance
99443361
ChemSpider
583213
PDB
1CM
BE0001730
Lanosterol 14-alpha demethylase
Mycobacterium tuberculosis
# 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
Lanosterol 14-alpha demethylase
Secondary metabolites biosynthesis, transport and catabolism
Its precise biological substrate is not known. Catalyzes C14-demethylation of lanosterol, 24,25-dihydrolanosterol and obtusifoliol which is critical for ergosterol biosynthesis. It transforms lanosterol into 4,4'-dimethyl cholesta-8,14,24-triene- 3-beta-ol
cyp51
Cytoplasm
None
5.71
50878.0
Mycobacterium tuberculosis
GenBank Gene Database
BX842574
GenBank Protein Database
1550642
UniProtKB
P0A512
UniProt Accession
CP51_MYCTU
CYPLI
EC 1.14.13.70
Lanosterol 14-alpha demethylase
P450-14DM
P450-LIA1
Sterol 14- alpha demethylase
>Cytochrome P450 51
MSAVALPRVSGGHDEHGHLEEFRTDPIGLMQRVRDECGDVGTFQLAGKQVVLLSGSHANE
FFFRAGDDDLDQAKAYPFMTPIFGEGVVFDASPERRKEMLHNAALRGEQMKGHAATIEDQ
VRRMIADWGEAGEIDLLDFFAELTIYTSSACLIGKKFRDQLDGRFAKLYHELERGTDPLA
YVDPYLPIESFRRRDEARNGLVALVADIMNGRIANPPTDKSDRDMLDVLIAVKAETGTPR
FSADEITGMFISMMFAGHHTSSGTASWTLIELMRHRDAYAAVIDELDELYGDGRSVSFHA
LRQIPQLENVLKETLRLHPPLIILMRVAKGEFEVQGHRIHEGDLVAASPAISNRIPEDFP
DPHDFVPARYEQPRQEDLLNRWTWIPFGAGRHRCVGAAFAIMQIKAIFSVLLREYEFEMA
QPPESYRNDHSKMVVQLAQPACVRYRRRTGV
>1356 bp
TTAAACTCCCGTTCGCCGGCGGTAGCGCACGCAAGCGGGCTGGGCCAACTGCACCACCAT
CTTCGAATGGTCGTTACGATAGCTTTCTGGCGGTTGCGCCATCTCAAACTCATACTCGCG
CAACAACACCGAGAAGATCGCTTTGATCTGCATGATGGCGAACGCCGCCCCCACGCAACG
ATGCCGGCCGGCGCCGAACGGAATCCACGTCCAGCGGTTGAGCAGATCTTCCTGGCGCGG
CTGCTCGTATCGTGCTGGCACGAAGTCGTGGGGATCGGGGAAGTCTTCGGGGATCCGGTT
GGAGATCGCCGGGGAGGCCGCCACCAGATCGCCCTCATGAATCCGGTGGCCTTGCACCTC
GAACTCGCCCTTGGCCACTCGCATGAGGATGATCAGCGGAGGGTGCAGGCGCAGCGTCTC
TTTCAGCACGTTTTCCAGCTGCGGAATCTGGCGCAGCGCATGGAAACTCACCGATCGGCC
GTCGCCGTACAGCTCGTCGAGTTCGTCGATCACGGCCGCGTAGGCGTCGCGATGGCGCAT
CAACTCGATCAGCGTCCACGAAGCCGTACCCGAGCTGGTGTGATGGCCGGCGAACATCAT
CGAGATGAACATGCCGGTGATCTCGTCGGCCGAGAACCGGGGAGTGCCGGTCTCAGCCTT
GACGGCGATGAGCACGTCGAGCATGTCACGGTCGCTCTTGTCGGTGGGTGGGTTGGCGAT
CCGGCCGTTCATGATGTCCGCAACCAGTGCCACCAGACCATTGCGGGCTTCGTCGCGGCG
ACGGAAGCTCTCGATCGGCAGATACGGGTCGACGTAGGCTAGTGGGTCGGTGCCGCGCTC
CAACTCGTGATAGAGCTTGGCGAATCGCCCGTCGAGCTGGTCGCGGAACTTCTTGCCGAT
CAGGCAGGCCGAGGAGGTGTAGATGGTCAGCTCGGCGAAGAAGTCCAGCAGATCGATCTC
GCCGGCCTCACCCCAGTCGGCGATCATCCGTCGGACTTGATCTTCGATGGTGGCAGCGTG
GCCCTTCATCTGCTCGCCGCGTAGCGCGGCATTGTGCAGCATCTCTTTACGCCGTTCCGG
GCTGGCGTCGAACACCACGCCCTCGCCGAAGATCGGCGTCATGAACGGGTATGCCTTGGC
CTGGTCCAGGTCGTCGTCGCCCGCCCGGAAGAAGAATTCGTTGGCGTGCGAGCCGGACAG
CAGCACGACCTGCTTCCCGGCCAGCTGGAAGGTACCGACGTCTCCGCATTCGTCGCGGAC
CCGTTGCATCAGCCCGATCGGATCGGTGCGGAACTCCTCGAGGTGGCCGTGTTCGTCGTG
GCCACCCGAAACCCGGGGTAGTGCAACAGCGCTCAT
PF00067
p450
function
cation binding
function
transition metal ion binding
function
iron ion binding
function
binding
function
tetrapyrrole binding
function
catalytic activity
function
heme binding
function
monooxygenase activity
function
oxidoreductase activity
function
ion binding
process
generation of precursor metabolites and energy
process
electron transport
process
physiological process
process
metabolism
process
cellular metabolism
"
|
| rdfs:label |
"(2R)-2-PHENYL-N-PYRIDIN-4-YLBUTANAMIDE"
|
| rdf:type |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object