1-(2,5-dideoxy-5-pyrrolidin-1-yl-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione
Identification
- Generic Name
- 1-(2,5-dideoxy-5-pyrrolidin-1-yl-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione
- DrugBank Accession Number
- DB08661
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1-(2,5-dideoxy-5-pyrrolidin-1-yl-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione (DB08661)
- Weight
- Average: 295.3342
Monoisotopic: 295.153206175 - Chemical Formula
- C14H21N3O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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.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 / N-alkylpyrrolidines / 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 / N-alkylpyrrolidine show 17 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
- XUSBTLVYPZUOAW-WOPDTQHZSA-N
- InChI
- InChI=1S/C14H21N3O4/c1-9-7-17(14(20)15-13(9)19)12-6-10(18)11(21-12)8-16-4-2-3-5-16/h7,10-12,18H,2-6,8H2,1H3,(H,15,19,20)/t10-,11+,12+/m1/s1
- IUPAC Name
- 1-[(2S,4R,5S)-4-hydroxy-5-[(pyrrolidin-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])CN1CCCC1)N1C=C(C)C(=O)NC1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25147495
- PubChem Substance
- 99445132
- ChemSpider
- 25058267
- ZINC
- ZINC000053683282
- PDBe Ligand
- TXS
- PDB Entries
- 3d8z
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 39.9 mg/mL ALOGPS logP -0.4 ALOGPS logP -0.26 Chemaxon logS -0.87 ALOGPS pKa (Strongest Acidic) 9.99 Chemaxon pKa (Strongest Basic) 8.78 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 74.68 m3·mol-1 Chemaxon Polarizability 30.16 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 + 0.9852 Blood Brain Barrier - 0.8149 Caco-2 permeable - 0.7631 P-glycoprotein substrate Substrate 0.6356 P-glycoprotein inhibitor I Non-inhibitor 0.8175 P-glycoprotein inhibitor II Non-inhibitor 0.8716 Renal organic cation transporter Non-inhibitor 0.8387 CYP450 2C9 substrate Non-substrate 0.7179 CYP450 2D6 substrate Non-substrate 0.8693 CYP450 3A4 substrate Substrate 0.5552 CYP450 1A2 substrate Non-inhibitor 0.9725 CYP450 2C9 inhibitor Non-inhibitor 0.9227 CYP450 2D6 inhibitor Non-inhibitor 0.9246 CYP450 2C19 inhibitor Non-inhibitor 0.9355 CYP450 3A4 inhibitor Non-inhibitor 0.9014 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8985 Ames test Non AMES toxic 0.6126 Carcinogenicity Non-carcinogens 0.8845 Biodegradation Not ready biodegradable 0.7216 Rat acute toxicity 2.2247 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6673 hERG inhibition (predictor II) Non-inhibitor 0.6593
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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- 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