Identification
- Generic Name
- Uridylyl-2'-5'-phospho-guanosine
- DrugBank Accession Number
- DB04514
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Uridylyl-2'-5'-phospho-guanosine (DB04514)
- Weight
- Average: 589.4067
Monoisotopic: 589.116970401 - Chemical Formula
- C19H24N7O13P
- 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 purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Purine nucleotides
- Sub Class
- Purine ribonucleotides
- Direct Parent
- Purine ribonucleoside monophosphates
- Alternative Parents
- Pentose phosphates / Glycosylamines / 6-oxopurines / Hypoxanthines / Monosaccharide phosphates / Aminopyrimidines and derivatives / Dialkyl phosphates / Pyrimidones / Hydropyrimidines / N-substituted imidazoles show 13 more
- Substituents
- 6-oxopurine / Alcohol / Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Dialkyl phosphate / Glycosyl compound show 33 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
- DFYLLEBFVZTKHD-VMIOUTBZSA-N
- InChI
- InChI=1S/C19H24N7O13P/c20-18-23-14-9(15(32)24-18)21-5-26(14)16-12(31)10(29)7(38-16)4-36-40(34,35)39-13-11(30)6(3-27)37-17(13)25-2-1-8(28)22-19(25)33/h1-2,5-7,10-13,16-17,27,29-31H,3-4H2,(H,34,35)(H,22,28,33)(H3,20,23,24,32)/t6-,7-,10-,11-,12-,13-,16-,17-/m1/s1
- IUPAC Name
- {[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R,3R,4R,5R)-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy})phosphinic acid
- SMILES
- [H]N([H])C1=NC(=O)C2=C(N1[H])N(C=N2)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2N2C=CC(=O)N([H])C2=O)[C@@H](O)[C@H]1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 89950
- PubChem Substance
- 46507020
- ChemSpider
- 81198
- ZINC
- ZINC000058661254
- PDBe Ligand
- U2G
- PDB Entries
- 11bg / 1eos / 1eow
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 3.94 mg/mL ALOGPS logP -1.8 ALOGPS logP -4.3 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 1.78 Chemaxon pKa (Strongest Basic) 2.87 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 15 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 289.85 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 123.85 m3·mol-1 Chemaxon Polarizability 51.14 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.6618 Blood Brain Barrier + 0.8593 Caco-2 permeable - 0.7269 P-glycoprotein substrate Non-substrate 0.5189 P-glycoprotein inhibitor I Non-inhibitor 0.8937 P-glycoprotein inhibitor II Non-inhibitor 0.9884 Renal organic cation transporter Non-inhibitor 0.9352 CYP450 2C9 substrate Non-substrate 0.7619 CYP450 2D6 substrate Non-substrate 0.8306 CYP450 3A4 substrate Non-substrate 0.5472 CYP450 1A2 substrate Non-inhibitor 0.7602 CYP450 2C9 inhibitor Non-inhibitor 0.8978 CYP450 2D6 inhibitor Non-inhibitor 0.8984 CYP450 2C19 inhibitor Non-inhibitor 0.8937 CYP450 3A4 inhibitor Non-inhibitor 0.7878 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9514 Ames test Non AMES toxic 0.8775 Carcinogenicity Non-carcinogens 0.8623 Biodegradation Not ready biodegradable 0.9806 Rat acute toxicity 2.6975 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9638 hERG inhibition (predictor II) Non-inhibitor 0.5863
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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