Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Hydroxy(oxo)(2-{(1S)-2,2,2-trifluoro-1-[2-(trimethylarsonio)ethoxy]ethyl}phenyl)ammonium
- DrugBank Accession Number
- DB07555
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Hydroxy(oxo)(2-{(1S)-2,2,2-trifluoro-1-[2-(trimethylarsonio)ethoxy]ethyl}phenyl)ammonium (DB07555)
- Weight
- Average: 369.2117
Monoisotopic: 369.053299511 - Chemical Formula
- C13H19AsF3NO3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UAcetylcholinesterase Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Nitrobenzenes
- Direct Parent
- Nitrobenzenes
- Alternative Parents
- Benzylethers / Organic nitro compounds / Oxygen-containing organoarsenic compounds / Organic oxoazanium compounds / Organic metalloid salts / N-organohydroxylamines / Dialkyl ethers / Organopnictogen compounds / Organofluorides / Organic oxides show 3 more
- Substituents
- Alkyl fluoride / Alkyl halide / Aromatic homomonocyclic compound / Benzylether / Dialkyl ether / Ether / Hydrocarbon derivative / N-organohydroxylamine / Nitrobenzene / Organic cation show 14 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LUSVMAVUPPIHKA-LBPRGKRZSA-N
- InChI
- InChI=1S/C13H19AsF3NO3/c1-14(2,3)8-9-21-12(13(15,16)17)10-6-4-5-7-11(10)18(19)20/h4-7,12H,8-9H2,1-3H3,(H,19,20)/q+2/t12-/m0/s1
- IUPAC Name
- trimethyl({2-[(1S)-2,2,2-trifluoro-1-{2-[hydroxy(oxo)azaniumyl]phenyl}ethoxy]ethyl})arsanium
- SMILES
- [H][C@](OCC[As+](C)(C)C)(C1=CC=CC=C1[N+](O)=O)C(F)(F)F
References
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00211 mg/mL ALOGPS logP 1.11 ALOGPS logP -0.31 Chemaxon logS -5.3 ALOGPS pKa (Strongest Basic) -4.3 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 49.54 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 70.62 m3·mol-1 Chemaxon Polarizability 29.84 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.6472 Blood Brain Barrier + 0.8843 Caco-2 permeable - 0.528 P-glycoprotein substrate Non-substrate 0.6865 P-glycoprotein inhibitor I Non-inhibitor 0.5947 P-glycoprotein inhibitor II Non-inhibitor 0.8482 Renal organic cation transporter Non-inhibitor 0.8243 CYP450 2C9 substrate Non-substrate 0.7637 CYP450 2D6 substrate Non-substrate 0.7861 CYP450 3A4 substrate Substrate 0.6042 CYP450 1A2 substrate Non-inhibitor 0.5417 CYP450 2C9 inhibitor Non-inhibitor 0.6865 CYP450 2D6 inhibitor Non-inhibitor 0.8486 CYP450 2C19 inhibitor Non-inhibitor 0.5218 CYP450 3A4 inhibitor Inhibitor 0.5165 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5795 Ames test Non AMES toxic 0.548 Carcinogenicity Carcinogens 0.5437 Biodegradation Not ready biodegradable 0.9866 Rat acute toxicity 2.7541 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5471 hERG inhibition (predictor II) Non-inhibitor 0.5592
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Hydrolyzes rapidly the acetylcholine neurotransmitter released into the synaptic cleft allowing to terminate the signal transduction at the neuromuscular junction. Role in neuronal apoptosis
- Specific Function
- acetylcholine binding
- Gene Name
- ACHE
- Uniprot ID
- P22303
- Uniprot Name
- Acetylcholinesterase
- Molecular Weight
- 67795.525 Da
References
- 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. [Article]
Drug created at September 15, 2010 21:23 / Updated at June 12, 2020 16:52