5'-Deoxy-5'-(Methylthio)-Tubercidin
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Identification
- Generic Name
- 5'-Deoxy-5'-(Methylthio)-Tubercidin
- DrugBank Accession Number
- DB02933
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 296.345
Monoisotopic: 296.094311088 - Chemical Formula
- C12H16N4O3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism US-methyl-5'-thioadenosine phosphorylase Not Available Humans U5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as glycosylamines. These are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Glycosylamines
- Alternative Parents
- Pentoses / Pyrrolo[2,3-d]pyrimidines / Aminopyrimidines and derivatives / Substituted pyrroles / Imidolactams / Tetrahydrofurans / Heteroaromatic compounds / 1,2-diols / Secondary alcohols / Sulfenyl compounds show 6 more
- Substituents
- 1,2-diol / Alcohol / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Dialkylthioether / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam show 19 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- N-glycosylpyrrolopyrimidine (CHEBI:44164)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- WBPLMFVTQMIPLW-MFYTUXHUSA-N
- InChI
- InChI=1S/C12H16N4O3S/c1-20-4-7-8(17)9(18)12(19-7)16-3-2-6-10(13)14-5-15-11(6)16/h2-3,5,7-9,12,17-18H,4H2,1H3,(H2,13,14,15)/t7-,8-,9-,12-/m1/s1
- IUPAC Name
- (2R,3R,4S,5S)-2-{4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-5-[(methylsulfanyl)methyl]oxolane-3,4-diol
- SMILES
- [H][C@]1(CSC)O[C@@]([H])(N2C=CC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 188350
- PubChem Substance
- 46507618
- ChemSpider
- 163705
- ChEMBL
- CHEMBL551561
- ZINC
- ZINC000005141416
- PDBe Ligand
- MTH
- PDB Entries
- 1nc1 / 1sd2 / 2qtg / 5tc7
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 4.64 mg/mL ALOGPS logP 0.04 ALOGPS logP 0.2 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 12.47 Chemaxon pKa (Strongest Basic) 6.51 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 106.42 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 76.21 m3·mol-1 Chemaxon Polarizability 29.8 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.8637 Caco-2 permeable - 0.7003 P-glycoprotein substrate Non-substrate 0.6412 P-glycoprotein inhibitor I Non-inhibitor 0.9308 P-glycoprotein inhibitor II Non-inhibitor 0.9451 Renal organic cation transporter Non-inhibitor 0.939 CYP450 2C9 substrate Non-substrate 0.8191 CYP450 2D6 substrate Non-substrate 0.8248 CYP450 3A4 substrate Substrate 0.521 CYP450 1A2 substrate Non-inhibitor 0.8809 CYP450 2C9 inhibitor Non-inhibitor 0.8696 CYP450 2D6 inhibitor Non-inhibitor 0.9366 CYP450 2C19 inhibitor Non-inhibitor 0.8407 CYP450 3A4 inhibitor Non-inhibitor 0.9246 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9375 Ames test Non AMES toxic 0.5887 Carcinogenicity Non-carcinogens 0.9367 Biodegradation Not ready biodegradable 0.9959 Rat acute toxicity 2.5582 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9849 hERG inhibition (predictor II) Non-inhibitor 0.8708
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01td-6940000000-4c4e7fe9dee8a1ab7fac Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-e7de9492270307ffd753 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-01qa-0950000000-6348b4ccb797f3f8b891 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0490000000-5902d99180ae99c46a83 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-7900000000-2a07ac92e334b13452e4 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-2900000000-8d5fc302102c3c352ac4 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001j-5900000000-0a65a278c39e451bbb8f 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]- 164.76303 predictedDeepCCS 1.0 (2019) [M+H]+ 167.22636 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.47658 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsS-methyl-5'-thioadenosine phosphorylase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- S-methyl-5-thioadenosine phosphorylase activity
- Specific Function
- Catalyzes the reversible phosphorylation of S-methyl-5'-thioadenosine (MTA) to adenine and 5-methylthioribose-1-phosphate. Involved in the breakdown of MTA, a major by-product of polyamine biosynth...
- Gene Name
- MTAP
- Uniprot ID
- Q13126
- Uniprot Name
- S-methyl-5'-thioadenosine phosphorylase
- Molecular Weight
- 31235.76 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Methylthioadenosine nucleosidase activity
- Specific Function
- Catalyzes the irreversible cleavage of the glycosidic bond in both 5'-methylthioadenosine (MTA) and S-adenosylhomocysteine (SAH/AdoHcy) to adenine and the corresponding thioribose, 5'-methylthiorib...
- Gene Name
- mtnN
- Uniprot ID
- P0AF12
- Uniprot Name
- 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
- Molecular Weight
- 24353.725 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52