Identification
- Generic Name
- Aspartate beryllium trifluoride
- DrugBank Accession Number
- DB04156
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Aspartate beryllium trifluoride (DB04156)
- Weight
- Average: 198.103
Monoisotopic: 198.0381724 - Chemical Formula
- C4H6BeF3NO4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCarboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 Not Available Humans USugar phosphatase YbiV Not Available Escherichia coli (strain K12) UChemotaxis protein CheY Not Available Escherichia coli (strain K12) - 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.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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- AHUXVQYBCVIJSZ-AIDJSRAFSA-J
- InChI
- InChI=1S/C4H7NO4.Be.3FH/c5-2(4(8)9)1-3(6)7;;;;/h2H,1,5H2,(H,6,7)(H,8,9);;3*1H/q;+2;;;/p-4/t2-;;;;/m0..../s1
- IUPAC Name
- beryllium(2+) (2S)-2-aminobutanedioate hydrofluoride difluoride
- SMILES
- N[C@@H](CC(=O)O[Be--](F)(F)F)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1j97 / 1rlo / 1ta0 / 1zdm / 2ftk / 2g07 / 2heg / 2jcm / 3ef1 / 3gl9 … show 43 more
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 0.0274 mg/mL ALOGPS logP -1.2 ALOGPS logP -3.5 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 1.7 Chemaxon pKa (Strongest Basic) 9.61 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 106.28 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 48.21 m3·mol-1 Chemaxon Polarizability 10.51 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.6953 Blood Brain Barrier + 0.6817 Caco-2 permeable - 0.6451 P-glycoprotein substrate Non-substrate 0.7859 P-glycoprotein inhibitor I Non-inhibitor 0.9062 P-glycoprotein inhibitor II Non-inhibitor 0.9882 Renal organic cation transporter Non-inhibitor 0.9694 CYP450 2C9 substrate Non-substrate 0.8586 CYP450 2D6 substrate Non-substrate 0.8178 CYP450 3A4 substrate Non-substrate 0.6918 CYP450 1A2 substrate Non-inhibitor 0.8198 CYP450 2C9 inhibitor Non-inhibitor 0.8538 CYP450 2D6 inhibitor Non-inhibitor 0.8886 CYP450 2C19 inhibitor Non-inhibitor 0.8248 CYP450 3A4 inhibitor Non-inhibitor 0.8576 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9811 Ames test Non AMES toxic 0.7331 Carcinogenicity Non-carcinogens 0.7754 Biodegradation Not ready biodegradable 0.778 Rat acute toxicity 2.4210 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9903 hERG inhibition (predictor II) Non-inhibitor 0.8858
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Preferentially catalyzes the dephosphorylation of 'Ser-5' within the tandem 7 residue repeats in the C-terminal domain (CTD) of the largest RNA polymerase II subunit POLR2A. Negatively regulates RN...
- Gene Name
- CTDSP1
- Uniprot ID
- Q9GZU7
- Uniprot Name
- Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1
- Molecular Weight
- 29202.94 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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]
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Sugar-phosphatase activity
- Specific Function
- Catalyzes the hydrolysis of sugar phosphate to sugar and inorganic phosphate. Has a wide substrate specificity catalyzing the hydrolysis of ribose-5-phosphate, glucose-6-phosphate, fructose-1-phosp...
- Gene Name
- ybiV
- Uniprot ID
- P75792
- Uniprot Name
- Sugar phosphatase YbiV
- Molecular Weight
- 30412.59 Da
References
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Magnesium ion binding
- Specific Function
- Involved in the transmission of sensory signals from the chemoreceptors to the flagellar motors. In its active (phosphorylated or acetylated) form, CheY exhibits enhanced binding to a switch compon...
- Gene Name
- cheY
- Uniprot ID
- P0AE67
- Uniprot Name
- Chemotaxis protein CheY
- Molecular Weight
- 14097.24 Da
References
Drug created at June 13, 2005 13:24 / Updated at October 16, 2020 03:34