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Identification
Name1-(2-nitrophenyl)-2,2,2-trifluoroethyl]-arsenocholine
Accession NumberDB07555
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 369.2117
Monoisotopic: 369.053299511
Chemical FormulaC13H19AsF3NO3
InChI KeyInChIKey=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
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrobenzenes
Alternative Parents
Substituents
  • Nitrobenzene
  • Benzylether
  • Organic nitro compound
  • Organic nitrite
  • N-organohydroxylamine
  • Organic oxoazanium
  • Ether
  • Dialkyl ether
  • Hydrocarbon derivative
  • Organic metalloid salt
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organoarsenic compound
  • Organic metalloid moeity
  • Organohalogen compound
  • Alkyl halide
  • Alkyl fluoride
  • Organic cation
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot 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
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 ]
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Drug created on September 15, 2010 15:23 / Updated on September 16, 2013 18:06