5'-deoxy-5'-piperidin-1-ylthymidine
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Identification
- Generic Name
- 5'-deoxy-5'-piperidin-1-ylthymidine
- DrugBank Accession Number
- DB08596
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 309.3608
Monoisotopic: 309.168856239 - Chemical Formula
- C15H23N3O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism URibonuclease pancreatic 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 2',5'-dideoxyribonucleosides. These are nucleosides characterized by a purine or pyrimidine base, which is N-linked to a 2',5'-dideoxyribose moiety.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- 2',5'-dideoxyribonucleosides
- Sub Class
- Not Available
- Direct Parent
- 2',5'-dideoxyribonucleosides
- Alternative Parents
- Pyrimidones / Piperidines / Hydropyrimidines / Vinylogous amides / Tetrahydrofurans / Heteroaromatic compounds / Ureas / Trialkylamines / Secondary alcohols / Lactams show 5 more
- Substituents
- 2',5'-dideoxyribonucleoside / Alcohol / Amine / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Lactam / Organic nitrogen compound show 16 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- GMOUOGHZJCSNOZ-YNEHKIRRSA-N
- InChI
- InChI=1S/C15H23N3O4/c1-10-8-18(15(21)16-14(10)20)13-7-11(19)12(22-13)9-17-5-3-2-4-6-17/h8,11-13,19H,2-7,9H2,1H3,(H,16,20,21)/t11-,12+,13+/m0/s1
- IUPAC Name
- 1-[(2R,4S,5R)-4-hydroxy-5-[(piperidin-1-yl)methyl]oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
- SMILES
- [H][C@]1(O)C[C@@]([H])(O[C@]1([H])CN1CCCCC1)N1C=C(C)C(=O)NC1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25147494
- PubChem Substance
- 99445067
- ChemSpider
- 23335004
- BindingDB
- 50292717
- ChEMBL
- CHEMBL460910
- ZINC
- ZINC000040864131
- PDBe Ligand
- T3S
- PDB Entries
- 3d8y
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 25.5 mg/mL ALOGPS logP 0.15 ALOGPS logP 0.23 Chemaxon logS -1.1 ALOGPS pKa (Strongest Acidic) 9.98 Chemaxon pKa (Strongest Basic) 8.66 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 82.11 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 79.28 m3·mol-1 Chemaxon Polarizability 32.59 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 + 0.9878 Blood Brain Barrier - 0.8647 Caco-2 permeable - 0.7304 P-glycoprotein substrate Substrate 0.6949 P-glycoprotein inhibitor I Non-inhibitor 0.6183 P-glycoprotein inhibitor II Non-inhibitor 0.7179 Renal organic cation transporter Non-inhibitor 0.7671 CYP450 2C9 substrate Non-substrate 0.6654 CYP450 2D6 substrate Non-substrate 0.8678 CYP450 3A4 substrate Substrate 0.6111 CYP450 1A2 substrate Non-inhibitor 0.9789 CYP450 2C9 inhibitor Non-inhibitor 0.8436 CYP450 2D6 inhibitor Non-inhibitor 0.9004 CYP450 2C19 inhibitor Non-inhibitor 0.9195 CYP450 3A4 inhibitor Non-inhibitor 0.7589 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8034 Ames test Non AMES toxic 0.638 Carcinogenicity Non-carcinogens 0.8664 Biodegradation Not ready biodegradable 0.8907 Rat acute toxicity 2.2719 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6833 hERG inhibition (predictor II) Inhibitor 0.5871
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

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1. DetailsRibonuclease pancreatic
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ribonuclease a activity
- Specific Function
- Endonuclease that catalyzes the cleavage of RNA on the 3' side of pyrimidine nucleotides. Acts on single-stranded and double-stranded RNA.
- Gene Name
- RNASE1
- Uniprot ID
- P07998
- Uniprot Name
- Ribonuclease pancreatic
- Molecular Weight
- 17644.125 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 21:33 / Updated at June 12, 2020 16:52