2-Chlorodideoxyadenosine
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Identification
- Generic Name
- 2-Chlorodideoxyadenosine
- DrugBank Accession Number
- DB02103
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 269.688
Monoisotopic: 269.06795236 - Chemical Formula
- C10H12ClN5O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEndoplasmin 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. 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',3'-dideoxyribonucleosides. These are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at positions 2 and 3.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Purine nucleosides
- Sub Class
- Purine 2',3'-dideoxyribonucleosides
- Direct Parent
- Purine 2',3'-dideoxyribonucleosides
- Alternative Parents
- 6-aminopurines / Aminopyrimidines and derivatives / 2-halopyrimidines / N-substituted imidazoles / Imidolactams / Aryl chlorides / Tetrahydrofurans / Heteroaromatic compounds / Oxacyclic compounds / Azacyclic compounds show 5 more
- Substituents
- 2-halopyrimidine / 6-aminopurine / Alcohol / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole show 22 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- organochlorine compound, adenosines, purine 2',3'-dideoxyribonucleoside (CHEBI:47309)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 114849-58-0
- InChI Key
- FNLILOONPKMGST-NTSWFWBYSA-N
- InChI
- InChI=1S/C10H12ClN5O2/c11-10-14-8(12)7-9(15-10)16(4-13-7)6-2-1-5(3-17)18-6/h4-6,17H,1-3H2,(H2,12,14,15)/t5-,6+/m0/s1
- IUPAC Name
- [(2S,5R)-5-(6-amino-2-chloro-9H-purin-9-yl)oxolan-2-yl]methanol
- SMILES
- [H][C@@]1(CO)CC[C@@]([H])(O1)N1C=NC2=C1N=C(Cl)N=C2N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 72194
- PubChem Substance
- 46506919
- ChemSpider
- 65165
- ZINC
- ZINC000001614293
- PDBe Ligand
- CDY
- PDB Entries
- 1qye
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 3.69 mg/mL ALOGPS logP 0.35 ALOGPS logP 0.43 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 14.67 Chemaxon pKa (Strongest Basic) 2.22 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 99.08 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 66.39 m3·mol-1 Chemaxon Polarizability 25.87 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 + 0.9974 Blood Brain Barrier + 0.9638 Caco-2 permeable - 0.7363 P-glycoprotein substrate Non-substrate 0.7214 P-glycoprotein inhibitor I Non-inhibitor 0.8974 P-glycoprotein inhibitor II Non-inhibitor 0.6326 Renal organic cation transporter Non-inhibitor 0.741 CYP450 2C9 substrate Non-substrate 0.9056 CYP450 2D6 substrate Non-substrate 0.7937 CYP450 3A4 substrate Non-substrate 0.5155 CYP450 1A2 substrate Non-inhibitor 0.5134 CYP450 2C9 inhibitor Non-inhibitor 0.8011 CYP450 2D6 inhibitor Non-inhibitor 0.8498 CYP450 2C19 inhibitor Non-inhibitor 0.8342 CYP450 3A4 inhibitor Non-inhibitor 0.8261 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6868 Ames test AMES toxic 0.706 Carcinogenicity Non-carcinogens 0.8043 Biodegradation Not ready biodegradable 0.9873 Rat acute toxicity 2.3996 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8395 hERG inhibition (predictor II) Non-inhibitor 0.6463
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-054o-9450000000-3352626cefcf1bd846e6 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0390000000-87cb38b94b8dbe59f022 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0159-0390000000-42475de1fd65d046f7cb Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-dcee4fac2c0477f2c268 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-053r-0900000000-dba59d2d90092ebc04c6 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00lr-0900000000-03f36865781bbde609af Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-3900000000-5a9ef996c255373cce5b 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]- 148.34575 predictedDeepCCS 1.0 (2019) [M+H]+ 150.74132 predictedDeepCCS 1.0 (2019) [M+Na]+ 157.17993 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsEndoplasmin
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Virion binding
- Specific Function
- Molecular chaperone that functions in the processing and transport of secreted proteins. When associated with CNPY3, required for proper folding of Toll-like receptors (By similarity). Functions in...
- Gene Name
- HSP90B1
- Uniprot ID
- P14625
- Uniprot Name
- Endoplasmin
- Molecular Weight
- 92468.06 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52