2-Fluoro-2'-Deoxyadenosine
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Identification
- Generic Name
- 2-Fluoro-2'-Deoxyadenosine
- DrugBank Accession Number
- DB02947
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 269.2324
Monoisotopic: 269.09241748 - Chemical Formula
- C10H12FN5O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPurine nucleoside phosphorylase DeoD-type 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 purine 2'-deoxyribonucleosides. These are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 2.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Purine nucleosides
- Sub Class
- Purine 2'-deoxyribonucleosides
- Direct Parent
- Purine 2'-deoxyribonucleosides
- Alternative Parents
- 6-aminopurines / 2-halopyrimidines / Aminopyrimidines and derivatives / Aryl fluorides / N-substituted imidazoles / Imidolactams / Tetrahydrofurans / Heteroaromatic compounds / Secondary alcohols / Oxacyclic compounds show 6 more
- Substituents
- 2-halopyrimidine / 6-aminopurine / Alcohol / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azole show 23 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- organofluorine compound, adenosines (CHEBI:39723)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 2T63DT4KWU
- CAS number
- Not Available
- InChI Key
- ZWPYUXAXLRFWQC-KVQBGUIXSA-N
- InChI
- InChI=1S/C10H12FN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1
- IUPAC Name
- (2R,3S,5R)-5-(6-amino-2-fluoro-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
- SMILES
- [H][C@]1(O)C[C@@]([H])(O[C@]1([H])CO)N1C=NC2=C(N)N=C(F)N=C12
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447864
- PubChem Substance
- 46506905
- ChemSpider
- 394835
- BindingDB
- 50370376
- ChEBI
- 39723
- ChEMBL
- CHEMBL1229920
- ZINC
- ZINC000006585598
- PDBe Ligand
- 2FD
- PDB Entries
- 1pke / 1z34 / 3ggs
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 9.17 mg/mL ALOGPS logP -0.52 ALOGPS logP -0.57 Chemaxon logS -1.5 ALOGPS pKa (Strongest Acidic) 13.89 Chemaxon pKa (Strongest Basic) 0.79 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 119.31 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 62.55 m3·mol-1 Chemaxon Polarizability 24.26 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 + 1.0 Blood Brain Barrier + 0.9566 Caco-2 permeable - 0.7647 P-glycoprotein substrate Non-substrate 0.629 P-glycoprotein inhibitor I Non-inhibitor 0.8643 P-glycoprotein inhibitor II Non-inhibitor 0.892 Renal organic cation transporter Non-inhibitor 0.8887 CYP450 2C9 substrate Non-substrate 0.9148 CYP450 2D6 substrate Non-substrate 0.8099 CYP450 3A4 substrate Non-substrate 0.53 CYP450 1A2 substrate Non-inhibitor 0.7435 CYP450 2C9 inhibitor Non-inhibitor 0.8876 CYP450 2D6 inhibitor Non-inhibitor 0.895 CYP450 2C19 inhibitor Non-inhibitor 0.8959 CYP450 3A4 inhibitor Non-inhibitor 0.8813 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8789 Ames test Non AMES toxic 0.8021 Carcinogenicity Non-carcinogens 0.708 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.2932 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9581 hERG inhibition (predictor II) Non-inhibitor 0.8063
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0kcf-9470000000-7ccff1c9ed84e78d0c81 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-cafaf0031d004656e65c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00lr-0090000000-998c325ed3b75c0acdd3 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0920000000-f62e6f64216803c5feef Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0980000000-5cb2be0e76d261adec13 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0900000000-1c2161cce26be84e1b8e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-35fa359a4225c505eadc 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]- 154.60625 predictedDeepCCS 1.0 (2019) [M+H]+ 157.00182 predictedDeepCCS 1.0 (2019) [M+Na]+ 163.29071 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Purine-nucleoside phosphorylase activity
- Specific Function
- Cleavage of guanosine or inosine to respective bases and sugar-1-phosphate molecules.
- Gene Name
- deoD
- Uniprot ID
- P0ABP8
- Uniprot Name
- Purine nucleoside phosphorylase DeoD-type
- Molecular Weight
- 25949.68 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52