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

Identification

Name
5'-O-[(L-methionyl)-sulphamoyl]adenosine
Accession Number
DB02229
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 479.532
Monoisotopic: 479.125687569
Chemical Formula
C15H25N7O7S2
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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

Products

Categories

Drug Categories
Not Available
Classification
Not classified

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[[email protected]](N)C(=O)NS(=O)(=O)OC[[email protected]]1O[[email protected]]([[email protected]](O)[[email protected]@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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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. [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 07:24 / Updated on June 12, 2020 10:52

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