NAV

Modified Ribosylated Glutamyl Ester

Identification

Generic Name
Modified Ribosylated Glutamyl Ester
DrugBank Accession Number
DB03371
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 297.2343
Monoisotopic: 297.085994698
Chemical Formula
C10H16FNO8
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UNucleoside deoxyribosyltransferase-INot AvailableLactobacillus helveticus
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
DAZJIIGIBQQBAL-WLUSSPCKSA-N
InChI
InChI=1S/C10H16FNO8/c11-10(18)7(15)5(3-13)19-9(10)20-6(14)2-1-4(12)8(16)17/h4-5,7,9,13,15,18H,1-3,12H2,(H,16,17)/t4-,5+,7+,9+,10+/m0/s1
IUPAC Name
(2S)-2-amino-5-{[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-oxopentanoic acid
SMILES
[H][C@](N)(CCC(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]1(O)F)C(O)=O

References

General References
Not Available
PubChem Compound
131704241
PubChem Substance
46504619
ChemSpider
59053653

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 Solubility182.0 mg/mLALOGPS
logP-2.2ALOGPS
logP-4.3Chemaxon
logS-0.21ALOGPS
pKa (Strongest Acidic)1.69Chemaxon
pKa (Strongest Basic)9.54Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area159.54 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity57.84 m3·mol-1Chemaxon
Polarizability26.17 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.5754
Blood Brain Barrier+0.7393
Caco-2 permeable-0.6958
P-glycoprotein substrateNon-substrate0.5769
P-glycoprotein inhibitor INon-inhibitor0.8588
P-glycoprotein inhibitor IINon-inhibitor0.8884
Renal organic cation transporterNon-inhibitor0.8683
CYP450 2C9 substrateNon-substrate0.8723
CYP450 2D6 substrateNon-substrate0.7952
CYP450 3A4 substrateNon-substrate0.6013
CYP450 1A2 substrateNon-inhibitor0.7711
CYP450 2C9 inhibitorNon-inhibitor0.8604
CYP450 2D6 inhibitorNon-inhibitor0.8674
CYP450 2C19 inhibitorNon-inhibitor0.7938
CYP450 3A4 inhibitorNon-inhibitor0.9342
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8878
Ames testNon AMES toxic0.734
CarcinogenicityNon-carcinogens0.9539
BiodegradationNot ready biodegradable0.872
Rat acute toxicity2.2201 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9931
hERG inhibition (predictor II)Non-inhibitor0.8272
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-MSsplash10-059f-9110000000-aec54853d8cce9c2a607
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000t-0190000000-e1ac362a00e0a3e3ed11
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-0930000000-78da707f3035ff216b99
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ue9-3900000000-7da93f1482f46edfe54b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-08fs-8920000000-1b63fadb8eb38afefcf2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0kai-6910000000-852b609824fca63e7a43
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udl-9500000000-2a5478bc4588d0048661
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]-162.49934
predicted
DeepCCS 1.0 (2019)
[M+H]+164.89491
predicted
DeepCCS 1.0 (2019)
[M+Na]+171.5023
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Nucleoside deoxyribosyltransferase-I
Kind
Protein
Organism
Lactobacillus helveticus
Pharmacological action
Unknown
General Function
Nucleoside deoxyribosyltransferase activity
Specific Function
Not Available
Gene Name
ptd
Uniprot ID
Q8RLY5
Uniprot Name
Nucleoside 2-deoxyribosyltransferase
Molecular Weight
18713.08 Da

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