1-(2-nitrophenyl)-2,2,2-trifluoroethyl]-arsenocholine

Identification

Name
1-(2-nitrophenyl)-2,2,2-trifluoroethyl]-arsenocholine
Accession Number
DB07555
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 369.2117
Monoisotopic: 369.053299511
Chemical Formula
C13H19AsF3NO3
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][[email protected]](OCC[As+](C)(C)C)(C1=CC=CC=C1[N+](O)=O)C(F)(F)F

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAcetylcholinesteraseNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
46937080
PubChem Substance
99444026
ChemSpider
25057219
HET
CFQ
PDB Entries
2v96 / 2v97 / 2v98

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.00211 mg/mLALOGPS
logP1.11ALOGPS
logP1.83ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)-11ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.54 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity70.62 m3·mol-1ChemAxon
Polarizability29.82 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.6472
Blood Brain Barrier+0.8843
Caco-2 permeable-0.528
P-glycoprotein substrateNon-substrate0.6865
P-glycoprotein inhibitor INon-inhibitor0.5947
P-glycoprotein inhibitor IINon-inhibitor0.8482
Renal organic cation transporterNon-inhibitor0.8243
CYP450 2C9 substrateNon-substrate0.7637
CYP450 2D6 substrateNon-substrate0.7861
CYP450 3A4 substrateSubstrate0.6042
CYP450 1A2 substrateNon-inhibitor0.5417
CYP450 2C9 inhibitorNon-inhibitor0.6865
CYP450 2D6 inhibitorNon-inhibitor0.8486
CYP450 2C19 inhibitorNon-inhibitor0.5218
CYP450 3A4 inhibitorInhibitor0.5165
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5795
Ames testNon AMES toxic0.548
CarcinogenicityCarcinogens 0.5437
BiodegradationNot ready biodegradable0.9866
Rat acute toxicity2.7541 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5471
hERG inhibition (predictor II)Non-inhibitor0.5592
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Taxonomy

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
Benzylether / Nitrobenzene / Organic nitro compound / Dialkyl ether / Ether / Oxygen-containing organoarsenic compound / Organic oxoazanium / N-organohydroxylamine / Organic metalloid salt / Alkyl fluoride
show 14 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Serine hydrolase activity
Specific Function
Terminates signal transduction at the neuromuscular junction by rapid hydrolysis of the acetylcholine released into the synaptic cleft. Role in neuronal apoptosis.
Gene Name
ACHE
Uniprot ID
P22303
Uniprot Name
Acetylcholinesterase
Molecular Weight
67795.525 Da
References
  1. 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:10592235]

Drug created on September 15, 2010 15:23 / Updated on December 01, 2017 15:52