NAV

N-Bromoacetyl-Aminoethyl Phosphate

Identification

Generic Name
N-Bromoacetyl-Aminoethyl Phosphate
DrugBank Accession Number
DB02257
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 261.996
Monoisotopic: 260.940171562
Chemical Formula
C4H9BrNO5P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGlucose-6-phosphate isomerase BNot AvailableGeobacillus stearothermophilus
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
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phosphoethanolamines. These are compounds containing a phosphate linked to the second carbon of an ethanolamine.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic phosphoric acids and derivatives
Sub Class
Phosphate esters
Direct Parent
Phosphoethanolamines
Alternative Parents
Monoalkyl phosphates / Acetamides / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Acetamide / Aliphatic acyclic compound / Alkyl phosphate / Carbonyl group / Carboxylic acid derivative / Hydrocarbon derivative / Monoalkyl phosphate / Organic nitrogen compound / Organic oxide / Organic oxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
DPNUMPJWOVYEOX-UHFFFAOYSA-N
InChI
InChI=1S/C4H9BrNO5P/c1-4(7)6(5)2-3-11-12(8,9)10/h2-3H2,1H3,(H2,8,9,10)
IUPAC Name
[2-(N-bromoacetamido)ethoxy]phosphonic acid
SMILES
CC(=O)N(Br)CCOP(O)(O)=O

References

General References
Not Available
PubChem Compound
4354
PubChem Substance
46507274
ChemSpider
4201
ZINC
ZINC000003874382
PDBe Ligand
BE1
PDB Entries
1c7q

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 Solubility16.7 mg/mLALOGPS
logP-0.68ALOGPS
logP-0.71Chemaxon
logS-1.2ALOGPS
pKa (Strongest Acidic)1.49Chemaxon
pKa (Strongest Basic)-4.6Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area87.07 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity44.46 m3·mol-1Chemaxon
Polarizability18.25 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7911
Blood Brain Barrier+0.9453
Caco-2 permeable-0.6242
P-glycoprotein substrateNon-substrate0.6531
P-glycoprotein inhibitor INon-inhibitor0.8102
P-glycoprotein inhibitor IINon-inhibitor0.8993
Renal organic cation transporterNon-inhibitor0.8756
CYP450 2C9 substrateNon-substrate0.6579
CYP450 2D6 substrateNon-substrate0.8026
CYP450 3A4 substrateNon-substrate0.5236
CYP450 1A2 substrateNon-inhibitor0.7484
CYP450 2C9 inhibitorNon-inhibitor0.7838
CYP450 2D6 inhibitorNon-inhibitor0.9005
CYP450 2C19 inhibitorNon-inhibitor0.7079
CYP450 3A4 inhibitorNon-inhibitor0.8567
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9159
Ames testAMES toxic0.5144
CarcinogenicityNon-carcinogens0.747
BiodegradationNot ready biodegradable0.7069
Rat acute toxicity2.4220 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9796
hERG inhibition (predictor II)Non-inhibitor0.7969
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0005-9300000000-1492e774d9091ae83f08
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0920000000-305d033ccad25f895a7b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00or-9060000000-48a3c9e1ba985c38b1c7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-c47fda1609169ecd31ba
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-006t-9700000000-87d382c8baccc73aad10
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-2c0e23e32e082d7e1719
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9500000000-618a112cc54ffadbeeeb
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-127.39361
predicted
DeepCCS 1.0 (2019)
[M+H]+131.2212
predicted
DeepCCS 1.0 (2019)
[M+Na]+140.34317
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Glucose-6-phosphate isomerase B
Kind
Protein
Organism
Geobacillus stearothermophilus
Pharmacological action
Unknown
General Function
Glucose-6-phosphate isomerase activity
Specific Function
Not Available
Gene Name
pgiB
Uniprot ID
P13376
Uniprot Name
Glucose-6-phosphate isomerase B
Molecular Weight
50140.56 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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52