Aspartate beryllium trifluoride

Identification

Generic Name
Aspartate beryllium trifluoride
DrugBank Accession Number
DB04156
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 198.103
Monoisotopic: 198.0381724
Chemical Formula
C4H6BeF3NO4
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCarboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1Not AvailableHumans
USugar phosphatase YbiVNot AvailableEscherichia coli (strain K12)
UChemotaxis protein CheYNot AvailableEscherichia 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
Medicalerrors
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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
PubChem Compound
46936905
PubChem Substance
46508457
ChemSpider
25056764
PDBe Ligand
BFD
PDB Entries
1j97 / 1rlo / 1ta0 / 1zdm / 2ftk / 2g07 / 2heg / 2jcm / 3ef1 / 3gl9
show 29 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.0274 mg/mLALOGPS
logP-1.2ALOGPS
logP-3.5ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)1.7ChemAxon
pKa (Strongest Basic)9.61ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area106.28 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.21 m3·mol-1ChemAxon
Polarizability10.51 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6953
Blood Brain Barrier+0.6817
Caco-2 permeable-0.6451
P-glycoprotein substrateNon-substrate0.7859
P-glycoprotein inhibitor INon-inhibitor0.9062
P-glycoprotein inhibitor IINon-inhibitor0.9882
Renal organic cation transporterNon-inhibitor0.9694
CYP450 2C9 substrateNon-substrate0.8586
CYP450 2D6 substrateNon-substrate0.8178
CYP450 3A4 substrateNon-substrate0.6918
CYP450 1A2 substrateNon-inhibitor0.8198
CYP450 2C9 inhibitorNon-inhibitor0.8538
CYP450 2D6 inhibitorNon-inhibitor0.8886
CYP450 2C19 inhibitorNon-inhibitor0.8248
CYP450 3A4 inhibitorNon-inhibitor0.8576
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9811
Ames testNon AMES toxic0.7331
CarcinogenicityNon-carcinogens0.7754
BiodegradationNot ready biodegradable0.778
Rat acute toxicity2.4210 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9903
hERG inhibition (predictor II)Non-inhibitor0.8858
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Targets

Drugtargets
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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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
  3. 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]
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]

Drug created on June 13, 2005 13:24 / Updated on October 16, 2020 03:34