Alpha-Methylene Adenosine Monophosphate
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Identification
- Generic Name
- Alpha-Methylene Adenosine Monophosphate
- DrugBank Accession Number
- DB02798
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 345.2484
Monoisotopic: 345.083819781 - Chemical Formula
- C11H16N5O6P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism URibose-phosphate pyrophosphokinase Not Available Bacillus subtilis (strain 168) - 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.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 purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Purine nucleotides
- Sub Class
- Purine ribonucleotides
- Direct Parent
- Purine ribonucleoside monophosphates
- Alternative Parents
- Glycosylamines / Pentoses / 6-aminopurines / Aminopyrimidines and derivatives / Phosphonic acid esters / N-substituted imidazoles / Imidolactams / Tetrahydrofurans / Organic phosphonic acids / Heteroaromatic compounds show 9 more
- Substituents
- 1,2-diol / 6-aminopurine / Alcohol / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Glycosyl compound / Heteroaromatic compound show 26 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- PXSSQXBLDTZHLF-IOSLPCCCSA-N
- InChI
- InChI=1S/C11H16N5O6P/c1-23(19,20)21-2-5-7(17)8(18)11(22-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H,19,20)(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
- IUPAC Name
- {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(methyl)phosphinic acid
- SMILES
- [H][C@]1(COP(C)(O)=O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445093
- PubChem Substance
- 46505912
- ChemSpider
- 392835
- ZINC
- ZINC000003914599
- PDBe Ligand
- ABM
- PDB Entries
- 1dku / 1ibs / 4y27 / 6ild
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 3.16 mg/mL ALOGPS logP -2.9 ALOGPS logP -4.8 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 1.41 Chemaxon pKa (Strongest Basic) 3.94 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 165.84 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 76.59 m3·mol-1 Chemaxon Polarizability 30.84 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.5641 Blood Brain Barrier + 0.7904 Caco-2 permeable - 0.711 P-glycoprotein substrate Non-substrate 0.5729 P-glycoprotein inhibitor I Non-inhibitor 0.8878 P-glycoprotein inhibitor II Non-inhibitor 0.9885 Renal organic cation transporter Non-inhibitor 0.9458 CYP450 2C9 substrate Non-substrate 0.8326 CYP450 2D6 substrate Non-substrate 0.8325 CYP450 3A4 substrate Substrate 0.5159 CYP450 1A2 substrate Non-inhibitor 0.8731 CYP450 2C9 inhibitor Non-inhibitor 0.9223 CYP450 2D6 inhibitor Non-inhibitor 0.901 CYP450 2C19 inhibitor Non-inhibitor 0.9107 CYP450 3A4 inhibitor Non-inhibitor 0.9391 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9614 Ames test Non AMES toxic 0.8043 Carcinogenicity Non-carcinogens 0.935 Biodegradation Not ready biodegradable 0.9876 Rat acute toxicity 2.1974 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9695 hERG inhibition (predictor II) Non-inhibitor 0.8482
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets

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1. DetailsRibose-phosphate pyrophosphokinase
- Kind
- Protein
- Organism
- Bacillus subtilis (strain 168)
- Pharmacological action
- Unknown
- General Function
- Ribose phosphate diphosphokinase activity
- Specific Function
- Involved in the biosynthesis of ribose 1,5-bisphosphate. Catalyzes the transfer of pyrophosphoryl group from ATP to ribose-5-phosphate to yield phosphoribosyl diphosphate (PRPP) and AMP.
- Gene Name
- prs
- Uniprot ID
- P14193
- Uniprot Name
- Ribose-phosphate pyrophosphokinase
- Molecular Weight
- 34867.88 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52