(1'R,2'S)-9-(2-Hydroxy-3'-Keto-Cyclopenten-1-yl)Adenine
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Identification
- Generic Name
- (1'R,2'S)-9-(2-Hydroxy-3'-Keto-Cyclopenten-1-yl)Adenine
- DrugBank Accession Number
- DB03216
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 233.2266
Monoisotopic: 233.091274621 - Chemical Formula
- C10H11N5O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAdenosylhomocysteinase 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 1,3-substituted cyclopentyl purine nucleosides. These are nucleoside analogues with a structure that consists of a cyclobutane that is substituted a the 1-position with a hydroxyl group and at the 3-position with either a purine base.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Nucleoside and nucleotide analogues
- Sub Class
- Cyclopentyl nucleosides
- Direct Parent
- 1,3-substituted cyclopentyl purine nucleosides
- Alternative Parents
- 6-aminopurines / Aminopyrimidines and derivatives / N-substituted imidazoles / Imidolactams / Heteroaromatic compounds / Secondary alcohols / 1,2-diols / Azacyclic compounds / Primary amines / Organopnictogen compounds show 1 more
- Substituents
- 1,2-diol / 1,3-substituted cyclopentyl purine nucleoside / 6-aminopurine / Alcohol / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound show 15 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
- RQPALADHFYHEHK-CHKWXVPMSA-N
- InChI
- InChI=1S/C10H11N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h1-6,8,16-17H,(H2,11,12,13)/t5-,6+,8+/m1/s1
- IUPAC Name
- (1S,2S,5R)-5-(6-amino-9H-purin-9-yl)cyclopent-3-ene-1,2-diol
- SMILES
- NC1=NC=NC2=C1N=CN2[C@@H]1C=C[C@H](O)[C@H]1O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1a7a
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 6.86 mg/mL ALOGPS logP -0.63 ALOGPS logP -1.2 Chemaxon logS -1.5 ALOGPS pKa (Strongest Acidic) 13.19 Chemaxon pKa (Strongest Basic) 4.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 110.08 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 61.44 m3·mol-1 Chemaxon Polarizability 22.43 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 + 0.9965 Blood Brain Barrier + 0.9207 Caco-2 permeable - 0.513 P-glycoprotein substrate Non-substrate 0.6781 P-glycoprotein inhibitor I Non-inhibitor 0.9326 P-glycoprotein inhibitor II Non-inhibitor 0.7593 Renal organic cation transporter Non-inhibitor 0.9226 CYP450 2C9 substrate Non-substrate 0.8444 CYP450 2D6 substrate Non-substrate 0.8247 CYP450 3A4 substrate Non-substrate 0.6799 CYP450 1A2 substrate Non-inhibitor 0.8058 CYP450 2C9 inhibitor Non-inhibitor 0.8368 CYP450 2D6 inhibitor Non-inhibitor 0.8086 CYP450 2C19 inhibitor Non-inhibitor 0.6535 CYP450 3A4 inhibitor Non-inhibitor 0.9158 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7592 Ames test AMES toxic 0.7172 Carcinogenicity Non-carcinogens 0.9193 Biodegradation Not ready biodegradable 0.9964 Rat acute toxicity 2.5712 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9502 hERG inhibition (predictor II) Non-inhibitor 0.8383
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0pw9-9750000000-8821ba1ffa788f8d79b7 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0159-0090000000-786ca1959321d441d731 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-01q9-0290000000-669bf57645fccf8ef112 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0950000000-8ea77987e18a198572d5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-1930000000-45869b3a362e8634db87 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-1900000000-87845ce70c6d48c7539c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0apl-1910000000-62e642cb8bbd640d6408 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]- 147.00504 predictedDeepCCS 1.0 (2019) [M+H]+ 149.40062 predictedDeepCCS 1.0 (2019) [M+Na]+ 156.03033 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAdenosylhomocysteinase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Nad binding
- Specific Function
- Adenosylhomocysteine is a competitive inhibitor of S-adenosyl-L-methionine-dependent methyl transferase reactions; therefore adenosylhomocysteinase may play a key role in the control of methylation...
- Gene Name
- AHCY
- Uniprot ID
- P23526
- Uniprot Name
- Adenosylhomocysteinase
- Molecular Weight
- 47715.715 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52