trifluoro-[hydroxy-[hydroxy-[2-(N-methyl-2-nitro-anilino)ethoxy]phosphoryl]oxy-phosphoryl]oxy-beryllium(1-)

Identification

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Name
trifluoro-[hydroxy-[hydroxy-[2-(N-methyl-2-nitro-anilino)ethoxy]phosphoryl]oxy-phosphoryl]oxy-beryllium(1-)
Accession Number
DB08276
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • N-methyl O-nitrophenyl aminoethyldiphosphate beryllium trifluoride
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 421.1624
Monoisotopic: 421.017019798
Chemical Formula
C9H13BeF3N2O9P2
InChI Key
LIFJVXDWLUOXQS-UHFFFAOYSA-J
InChI
InChI=1S/C9H14N2O9P2.Be.3FH/c1-10(8-4-2-3-5-9(8)11(12)13)6-7-19-22(17,18)20-21(14,15)16;;;;/h2-5H,6-7H2,1H3,(H,17,18)(H2,14,15,16);;3*1H/q;+3;;;/p-4
IUPAC Name
({hydroxy[(trifluoroberylliuide)oxy]phosphoryl}oxy)({2-[methyl(2-nitrophenyl)amino]ethoxy})phosphinic acid
SMILES
CN(CCO[P@](O)(=O)O[P@@](O)(=O)O[Be-](F)(F)F)C1=CC=CC=C1[N+]([O-])=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMyosin-14Not AvailableHumans
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
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

References

General References
Not Available
External Links
PubChem Substance
99444747
ChemSpider
22377839
HET
NMQ
PDB Entries
1d1c

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 Solubility0.0132 mg/mLALOGPS
logP2.61ALOGPS
logP2.73ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)2.08ChemAxon
pKa (Strongest Basic)-0.2ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area151.35 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity79.14 m3·mol-1ChemAxon
Polarizability30.9 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.8316
Blood Brain Barrier+0.5413
Caco-2 permeable-0.5823
P-glycoprotein substrateSubstrate0.6926
P-glycoprotein inhibitor IInhibitor0.6075
P-glycoprotein inhibitor IINon-inhibitor0.8003
Renal organic cation transporterNon-inhibitor0.823
CYP450 2C9 substrateNon-substrate0.8018
CYP450 2D6 substrateNon-substrate0.8004
CYP450 3A4 substrateNon-substrate0.5391
CYP450 1A2 substrateNon-inhibitor0.5932
CYP450 2C9 inhibitorNon-inhibitor0.6476
CYP450 2D6 inhibitorNon-inhibitor0.8218
CYP450 2C19 inhibitorNon-inhibitor0.571
CYP450 3A4 inhibitorNon-inhibitor0.8785
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7107
Ames testAMES toxic0.5455
CarcinogenicityNon-carcinogens0.7074
BiodegradationNot ready biodegradable0.9856
Rat acute toxicity2.6238 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.5921
hERG inhibition (predictor II)Non-inhibitor0.5074
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 organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organic oxoanionic compounds
Sub Class
Organic pyrophosphates
Direct Parent
Organic pyrophosphates
Alternative Parents
Nitrobenzenes / Phosphoethanolamines / Nitroaromatic compounds / Dialkylarylamines / Aniline and substituted anilines / Monoalkyl phosphates / Organic oxoazanium compounds / Organic metal salts / Organopnictogen compounds / Organooxygen compounds
show 3 more
Substituents
Organic pyrophosphate / Nitrobenzene / Nitroaromatic compound / Phosphoethanolamine / Tertiary aliphatic/aromatic amine / Dialkylarylamine / Aniline or substituted anilines / Monoalkyl phosphate / Monocyclic benzene moiety / Organic phosphoric acid derivative
show 18 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Microfilament motor activity
Specific Function
Cellular myosin that appears to play a role in cytokinesis, cell shape, and specialized functions such as secretion and capping.
Gene Name
MYH14
Uniprot ID
Q7Z406
Uniprot Name
Myosin-14
Molecular Weight
227868.56 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 15:30 / Updated on September 02, 2019 18:50