Identification
- Generic Name
- 2',5'-DIDEOXY-ADENOSINE 3'-MONOPHOSPHATE
- DrugBank Accession Number
- DB06843
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2',5'-DIDEOXY-ADENOSINE 3'-MONOPHOSPHATE (DB06843)
- Weight
- Average: 315.2224
Monoisotopic: 315.073255095 - Chemical Formula
- C10H14N5O5P
- 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 UGuanine nucleotide-binding protein G(s) subunit alpha isoforms short Not Available Humans UAdenylate cyclase type 2 Not Available Humans UAdenylate cyclase type 5 Not Available Humans - 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 ribonucleoside 3'-phosphates. These are ribonucleosides that contain a phosphate group attached to the C-3 carbon of the ribose or deoxyribose moiety. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Ribonucleoside 3'-phosphates
- Sub Class
- Not Available
- Direct Parent
- Ribonucleoside 3'-phosphates
- Alternative Parents
- 6-aminopurines / Monoalkyl phosphates / Aminopyrimidines and derivatives / N-substituted imidazoles / Imidolactams / Tetrahydrofurans / Heteroaromatic compounds / Oxacyclic compounds / Azacyclic compounds / Primary amines show 4 more
- Substituents
- 6-aminopurine / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Imidazole show 19 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
- NFGZMOICZSFFLB-DSYKOEDSSA-N
- InChI
- InChI=1S/C10H14N5O5P/c1-5-6(20-21(16,17)18)2-7(19-5)15-4-14-8-9(11)12-3-13-10(8)15/h3-7H,2H2,1H3,(H2,11,12,13)(H2,16,17,18)/t5-,6+,7-/m1/s1
- IUPAC Name
- {[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-methyloxolan-3-yl]oxy}phosphonic acid
- SMILES
- [H][C@]1(C)O[C@]([H])(C[C@]1([H])OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
References
- General References
- Not Available
- External Links
- PDB Entries
- 1cul
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 2.35 mg/mL ALOGPS logP -1.8 ALOGPS logP -2.8 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 1.16 Chemaxon pKa (Strongest Basic) 3.94 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 145.61 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 71.01 m3·mol-1 Chemaxon Polarizability 28.02 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 + 0.6576 Blood Brain Barrier + 0.8974 Caco-2 permeable - 0.6292 P-glycoprotein substrate Non-substrate 0.5683 P-glycoprotein inhibitor I Non-inhibitor 0.8328 P-glycoprotein inhibitor II Non-inhibitor 0.9657 Renal organic cation transporter Non-inhibitor 0.9164 CYP450 2C9 substrate Non-substrate 0.772 CYP450 2D6 substrate Non-substrate 0.8292 CYP450 3A4 substrate Substrate 0.5311 CYP450 1A2 substrate Non-inhibitor 0.8264 CYP450 2C9 inhibitor Non-inhibitor 0.8531 CYP450 2D6 inhibitor Non-inhibitor 0.8953 CYP450 2C19 inhibitor Non-inhibitor 0.8186 CYP450 3A4 inhibitor Non-inhibitor 0.92 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9038 Ames test Non AMES toxic 0.659 Carcinogenicity Non-carcinogens 0.8549 Biodegradation Not ready biodegradable 0.984 Rat acute toxicity 2.4805 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9801 hERG inhibition (predictor II) Non-inhibitor 0.8924
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available 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
Build, predict & validate machine-learning models
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Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Signal transducer activity
- Specific Function
- Guanine nucleotide-binding proteins (G proteins) function as transducers in numerous signaling pathways controlled by G protein-coupled receptors (GPCRs) (PubMed:17110384). Signaling involves the a...
- Gene Name
- GNAS
- Uniprot ID
- P63092
- Uniprot Name
- Guanine nucleotide-binding protein G(s) subunit alpha isoforms short
- Molecular Weight
- 45664.205 Da
References
- 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
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein heterodimerization activity
- Specific Function
- Catalyzes the formation of the signaling molecule cAMP in response to G-protein signaling (PubMed:15385642). Down-stream signaling cascades mediate changes in gene expression patterns and lead to i...
- Gene Name
- ADCY2
- Uniprot ID
- Q08462
- Uniprot Name
- Adenylate cyclase type 2
- Molecular Weight
- 123602.25 Da
References
- 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
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein heterodimerization activity
- Specific Function
- Catalyzes the formation of the signaling molecule cAMP in response to G-protein signaling (PubMed:15385642, PubMed:26206488, PubMed:24700542). Mediates signaling downstream of ADRB1 (PubMed:2470054...
- Gene Name
- ADCY5
- Uniprot ID
- O95622
- Uniprot Name
- Adenylate cyclase type 5
- Molecular Weight
- 138906.37 Da
References
- 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 September 15, 2010 21:17 / Updated at June 12, 2020 16:52