(2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
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Identification
- Generic Name
- (2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
- DrugBank Accession Number
- DB07045
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 441.269
Monoisotopic: 440.076658508 - Chemical Formula
- C17H18Cl2N6O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBAG family molecular chaperone regulator 1 Not Available Humans UHeat shock cognate 71 kDa protein 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 nucleosides. These are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Purine nucleosides
- Sub Class
- Not Available
- Direct Parent
- Purine nucleosides
- Alternative Parents
- Glycosylamines / 6-aminopurines / Pentoses / Benzylamines / Dichlorobenzenes / Secondary alkylarylamines / Aminopyrimidines and derivatives / N-substituted imidazoles / Imidolactams / Aminoimidazoles show 11 more
- Substituents
- 1,2-dichlorobenzene / 6-aminopurine / Alcohol / Amine / Aminoimidazole / Aminopyrimidine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle show 34 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
- VBJKVZXRYLCYGQ-XNIJJKJLSA-N
- InChI
- InChI=1S/C17H18Cl2N6O4/c18-8-2-1-7(3-9(8)19)4-21-17-24-11-14(20)22-6-23-15(11)25(17)16-13(28)12(27)10(5-26)29-16/h1-3,6,10,12-13,16,26-28H,4-5H2,(H,21,24)(H2,20,22,23)/t10-,12-,13-,16-/m1/s1
- IUPAC Name
- (2R,3R,4S,5R)-2-(6-amino-8-{[(3,4-dichlorophenyl)methyl]amino}-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
- SMILES
- [H][C@]1(CO)O[C@@]([H])(N2C(NCC3=CC=C(Cl)C(Cl)=C3)=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25195347
- PubChem Substance
- 99443516
- ChemSpider
- 23337032
- BindingDB
- 32373
- ChEMBL
- CHEMBL516357
- ZINC
- ZINC000040913495
- PDBe Ligand
- 3BK
- PDB Entries
- 3fzk
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 0.511 mg/mL ALOGPS logP 1.39 ALOGPS logP 1 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 12.45 Chemaxon pKa (Strongest Basic) 3.49 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 151.57 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 107.08 m3·mol-1 Chemaxon Polarizability 42.57 Å3 Chemaxon Number of Rings 4 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 + 0.9809 Blood Brain Barrier + 0.8443 Caco-2 permeable - 0.7083 P-glycoprotein substrate Non-substrate 0.506 P-glycoprotein inhibitor I Non-inhibitor 0.9391 P-glycoprotein inhibitor II Non-inhibitor 0.8885 Renal organic cation transporter Non-inhibitor 0.8563 CYP450 2C9 substrate Non-substrate 0.8754 CYP450 2D6 substrate Non-substrate 0.8237 CYP450 3A4 substrate Non-substrate 0.5104 CYP450 1A2 substrate Non-inhibitor 0.7736 CYP450 2C9 inhibitor Non-inhibitor 0.8731 CYP450 2D6 inhibitor Non-inhibitor 0.8757 CYP450 2C19 inhibitor Non-inhibitor 0.903 CYP450 3A4 inhibitor Non-inhibitor 0.6481 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9112 Ames test Non AMES toxic 0.7784 Carcinogenicity Non-carcinogens 0.8441 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5737 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9534 hERG inhibition (predictor II) Non-inhibitor 0.565
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0000900000-332174ad5c6e2860d774 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0079-2705900000-f891586790898d724634 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00dl-0146900000-cc7f64d2caf431395251 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-2209000000-070a3fc51bfd92476fad Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ab9-2009100000-da43aa8855c149605aa0 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-053r-9523000000-a669996cfca0c2d4da4b 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]- 188.37875 predictedDeepCCS 1.0 (2019) [M+H]+ 190.7743 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.68684 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Receptor signaling protein activity
- Specific Function
- Inhibits the chaperone activity of HSP70/HSC70 by promoting substrate release. Inhibits the pro-apoptotic function of PPP1R15A, and has anti-apoptotic activity. Markedly increases the anti-cell dea...
- Gene Name
- BAG1
- Uniprot ID
- Q99933
- Uniprot Name
- BAG family molecular chaperone regulator 1
- Molecular Weight
- 38778.46 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]
2. DetailsHeat shock cognate 71 kDa protein
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Unfolded protein binding
- Specific Function
- Acts as a repressor of transcriptional activation. Inhibits the transcriptional coactivator activity of CITED1 on Smad-mediated transcription. Chaperone. Component of the PRP19-CDC5L complex that f...
- Gene Name
- HSPA8
- Uniprot ID
- P11142
- Uniprot Name
- Heat shock cognate 71 kDa protein
- Molecular Weight
- 70897.565 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 21:18 / Updated at June 12, 2020 16:52