trifluoro-[hydroxy-[hydroxy-[2-(N-methyl-2-nitro-anilino)ethoxy]phosphoryl]oxy-phosphoryl]oxy-beryllium(1-)
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Identification
- Generic Name
- trifluoro-[hydroxy-[hydroxy-[2-(N-methyl-2-nitro-anilino)ethoxy]phosphoryl]oxy-phosphoryl]oxy-beryllium(1-)
- DrugBank Accession Number
- DB08276
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 421.1624
Monoisotopic: 421.017019798 - Chemical Formula
- C9H13BeF3N2O9P2
- Synonyms
- N-methyl O-nitrophenyl aminoethyldiphosphate beryllium trifluoride
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMyosin-14 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 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
- Alkyl phosphate / Amine / Aniline or substituted anilines / Aromatic homomonocyclic compound / Benzenoid / C-nitro compound / Dialkylarylamine / Hydrocarbon derivative / Monoalkyl phosphate / Monocyclic benzene moiety show 18 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
- 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
References
- General References
- Not Available
- External Links
- PDB Entries
- 1d1c
Clinical Trials
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 0.0132 mg/mL ALOGPS logP 2.61 ALOGPS logP 2.73 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 2.07 Chemaxon pKa (Strongest Basic) -2.4 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 148.67 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 78.13 m3·mol-1 Chemaxon Polarizability 30.96 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 - 0.8316 Blood Brain Barrier + 0.5413 Caco-2 permeable - 0.5823 P-glycoprotein substrate Substrate 0.6926 P-glycoprotein inhibitor I Inhibitor 0.6075 P-glycoprotein inhibitor II Non-inhibitor 0.8003 Renal organic cation transporter Non-inhibitor 0.823 CYP450 2C9 substrate Non-substrate 0.8018 CYP450 2D6 substrate Non-substrate 0.8004 CYP450 3A4 substrate Non-substrate 0.5391 CYP450 1A2 substrate Non-inhibitor 0.5932 CYP450 2C9 inhibitor Non-inhibitor 0.6476 CYP450 2D6 inhibitor Non-inhibitor 0.8218 CYP450 2C19 inhibitor Non-inhibitor 0.571 CYP450 3A4 inhibitor Non-inhibitor 0.8785 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7107 Ames test AMES toxic 0.5455 Carcinogenicity Non-carcinogens 0.7074 Biodegradation Not ready biodegradable 0.9856 Rat acute toxicity 2.6238 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.5921 hERG inhibition (predictor II) Non-inhibitor 0.5074
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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1. DetailsMyosin-14
- 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
- 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 21:30 / Updated at June 12, 2020 16:52