NAV

5'-O-[(L-methionyl)-sulphamoyl]adenosine

Identification

Generic Name
5'-O-[(L-methionyl)-sulphamoyl]adenosine
DrugBank Accession Number
DB02229
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 479.532
Monoisotopic: 479.125687569
Chemical Formula
C15H25N7O7S2
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
UMethionine--tRNA ligaseNot 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
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
SQDXXTAOGLOMRP-VOLIQSIHSA-N
InChI
InChI=1S/C15H25N7O7S2/c1-30-3-2-7(16)14(25)21-31(26,27)28-4-8-10(23)11(24)15(29-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,13,15,23-24H,2-4,16-17H2,1H3,(H,18,19)(H,21,25)/t7-,8+,10+,11+,13?,15+/m0/s1
IUPAC Name
(2S)-2-amino-1-[({[(2R,3S,4R,5R)-5-(6-amino-4,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)amino]-2-[2-(methylsulfanyl)ethyl]ethan-1-one
SMILES
CSCC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)NC=NC12

References

General References
Not Available
PubChem Compound
131704197
PubChem Substance
46508823
ChemSpider
26328081
PDBe Ligand
MSP
PDB Entries
1pfy / 2ct8

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 Solubility4.92 mg/mLALOGPS
logP-1.6ALOGPS
logP-4.4Chemaxon
logS-2ALOGPS
pKa (Strongest Acidic)2.74Chemaxon
pKa (Strongest Basic)6.79Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count13Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area214.19 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity118.9 m3·mol-1Chemaxon
Polarizability46.79 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9539
Blood Brain Barrier-0.6765
Caco-2 permeable-0.6156
P-glycoprotein substrateSubstrate0.7966
P-glycoprotein inhibitor INon-inhibitor0.5973
P-glycoprotein inhibitor IINon-inhibitor0.9793
Renal organic cation transporterNon-inhibitor0.8956
CYP450 2C9 substrateNon-substrate0.7788
CYP450 2D6 substrateNon-substrate0.7973
CYP450 3A4 substrateSubstrate0.5636
CYP450 1A2 substrateNon-inhibitor0.6862
CYP450 2C9 inhibitorNon-inhibitor0.7229
CYP450 2D6 inhibitorNon-inhibitor0.8608
CYP450 2C19 inhibitorNon-inhibitor0.6881
CYP450 3A4 inhibitorNon-inhibitor0.8251
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9559
Ames testNon AMES toxic0.5806
CarcinogenicityNon-carcinogens0.7524
BiodegradationNot ready biodegradable0.8712
Rat acute toxicity2.6377 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8786
hERG inhibition (predictor II)Non-inhibitor0.7334
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0019200000-b8749da627b773070eca
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0023900000-ae9fdb9aae3aba937116
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-1940300000-95a32710c4a666210943
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-002b-9213600000-0a244174d1b403cada94
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-06ri-6931100000-b3d28fe5b9ff0e53cde6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9616200000-b38a6f1bbd74195859ad
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]-182.22557
predicted
DeepCCS 1.0 (2019)
[M+H]+184.05046
predicted
DeepCCS 1.0 (2019)
[M+Na]+189.6563
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. Methionine--tRNA ligase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Is required not only for elongation of protein synthesis but also for the initiation of all mRNA translation through initiator tRNA(fMet) aminoacylation.
Gene Name
metG
Uniprot ID
P00959
Uniprot Name
Methionine--tRNA ligase
Molecular Weight
76254.1 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