5'-O-[(L-methionyl)-sulphamoyl]adenosine
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Identification
- Generic Name
- 5'-O-[(L-methionyl)-sulphamoyl]adenosine
- DrugBank Accession Number
- DB02229
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 479.532
Monoisotopic: 479.125687569 - Chemical Formula
- C15H25N7O7S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMethionine--tRNA ligase Not Available Escherichia 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 outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
Clinical Trials
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
Property Value Source Water Solubility 4.92 mg/mL ALOGPS logP -1.6 ALOGPS logP -4.4 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 2.74 Chemaxon pKa (Strongest Basic) 6.79 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 214.19 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 118.9 m3·mol-1 Chemaxon Polarizability 46.79 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9539 Blood Brain Barrier - 0.6765 Caco-2 permeable - 0.6156 P-glycoprotein substrate Substrate 0.7966 P-glycoprotein inhibitor I Non-inhibitor 0.5973 P-glycoprotein inhibitor II Non-inhibitor 0.9793 Renal organic cation transporter Non-inhibitor 0.8956 CYP450 2C9 substrate Non-substrate 0.7788 CYP450 2D6 substrate Non-substrate 0.7973 CYP450 3A4 substrate Substrate 0.5636 CYP450 1A2 substrate Non-inhibitor 0.6862 CYP450 2C9 inhibitor Non-inhibitor 0.7229 CYP450 2D6 inhibitor Non-inhibitor 0.8608 CYP450 2C19 inhibitor Non-inhibitor 0.6881 CYP450 3A4 inhibitor Non-inhibitor 0.8251 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9559 Ames test Non AMES toxic 0.5806 Carcinogenicity Non-carcinogens 0.7524 Biodegradation Not ready biodegradable 0.8712 Rat acute toxicity 2.6377 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8786 hERG inhibition (predictor II) Non-inhibitor 0.7334
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0019200000-b8749da627b773070eca Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0023900000-ae9fdb9aae3aba937116 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-1940300000-95a32710c4a666210943 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-002b-9213600000-0a244174d1b403cada94 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-06ri-6931100000-b3d28fe5b9ff0e53cde6 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-9616200000-b38a6f1bbd74195859ad Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 182.22557 predictedDeepCCS 1.0 (2019) [M+H]+ 184.05046 predictedDeepCCS 1.0 (2019) [M+Na]+ 189.6563 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMethionine--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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52