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enzymes (1)
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Identification
Name Vanoxerine
Accession Number DB03701 (EXPT03312)
Type small molecule
Groups experimental
Description Not Available
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms Not Available
Brand names
  • Acetophenone, 2-chloro-, 2,4-(dinitrophenyl)hydrazone
  • Ethanone, 2-chloro-1-phenyl-, (2,4-dinitrophenyl)hydrazone
Brand name mixtures Not Available
Categories
  • Anti-craving Agents
  • Cocaine Antagonists
CAS number Not Available
Weight Average: 334.715
Monoisotopic: 334.046882567
Chemical Formula C14H11ClN4O4
InChI Key InChIKey=HNLCJXKVYWWDTN-GHRIWEEISA-N
InChI
InChI=1S/C14H11ClN4O4/c15-9-13(10-4-2-1-3-5-10)17-16-12-7-6-11(18(20)21)8-14(12)19(22)23/h1-8,16H,9H2/b17-13+
Plain Text
IUPAC Name
(Z)-1-(2-chloro-1-phenylethylidene)-2-(2,4-dinitrophenyl)hydrazine
SMILES
[O-][N+](=O)C1=CC(=C(N\N=C(/CCl)C2=CC=CC=C2)C=C1)[N+]([O-])=O
Plain Text
Mass Spec Not Available
Taxonomy
Kingdom Not Available
Classes Not Available
Substructures Not Available
Pharmacology
Indication Not Available
Pharmacodynamics Not Available
Mechanism of action Not Available
Absorption Not Available
Volume of distribution Not Available
Protein binding Not Available
Metabolism
Enzyme Metabolite Reaction Km Vmax
Cytochrome P450 3A4 GBR-12935 0 0
Route of elimination Not Available
Half life Not Available
Clearance Not Available
Toxicity Not Available
Affected organisms Not Available
Pathways Not Available
Pharmacoeconomics
Manufacturers Not Available
Packagers Not Available
Dosage forms Not Available
Prices Not Available
Patents Not Available
Properties
State solid
Melting point Not Available
Experimental Properties Not Available
Predicted Properties
Property Value Source
water solubility 2.19e-03 g/l ALOGPS
logP 4.49 ALOGPS
logP 4.71 ChemAxon Molconvert
logS -5.18 ALOGPS
pKa ChemAxon Molconvert
hydrogen acceptor count 6 ChemAxon Molconvert
hydrogen donor count 1 ChemAxon Molconvert
polar surface area 116.03 ChemAxon Molconvert
rotatable bond count 6 ChemAxon Molconvert
refractivity 87.60 ChemAxon Molconvert
polarizability 31.01 ChemAxon Molconvert
References
Synthesis Reference Not Available
General Reference Not Available
External Links
Resource Link
PubChem Compound 5361022 Link_out
PubChem Substance 46504818 Link_out
Therapeutic Targets Database DCL001032 Link_out
ATC Codes Not Available
AHFS Codes Not Available
PDB Entries Not Available
FDA label Not Available
MSDS Not Available
Interactions
Drug Interactions
Drug Interaction
Food Interactions Not Available
Enzymes

1. Cytochrome P450 3A4

Actions: substrate

Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4- hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. The enzyme also hydroxylates etoposide

UniProt ID: P08684 Link_out
Gene: CYP3A4
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:
  1. Cherstniakova SA, Bi D, Fuller DR, Mojsiak JZ, Collins JM, Cantilena LR: Metabolism of vanoxerine, 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine, by human cytochrome P450 enzymes. Drug Metab Dispos. 2001 Sep;29(9):1216-20. Pubmed
Comments
Drug created on June 13, 2005 07:24 / Updated on November 10, 2010 14:47

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